REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2yz7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 L N 0.915 122.127 121.223 -0.018 0.000 3.202 2 L HA 0.303 4.644 4.340 0.002 0.000 0.278 2 L C 0.049 176.902 176.870 -0.029 0.000 1.268 2 L CA -0.072 54.755 54.840 -0.023 0.000 1.034 2 L CB 0.530 42.588 42.059 -0.001 0.000 1.407 2 L HN 0.039 nan 8.230 nan 0.000 0.581 3 K N 0.569 120.951 120.400 -0.030 0.000 2.489 3 K HA 0.209 4.530 4.320 0.002 0.000 0.278 3 K C 1.253 177.831 176.600 -0.036 0.000 1.000 3 K CA 0.932 57.205 56.287 -0.023 0.000 1.012 3 K CB 0.428 32.918 32.500 -0.018 0.000 0.903 3 K HN 0.308 nan 8.250 nan 0.000 0.485 4 G N 1.753 110.540 108.800 -0.021 0.000 2.179 4 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 4 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 4 G C -0.102 174.780 174.900 -0.029 0.000 0.977 4 G CA 0.004 45.088 45.100 -0.027 0.000 0.641 4 G HN 0.417 nan 8.290 nan 0.000 0.533 5 K N 0.715 121.102 120.400 -0.021 0.000 2.174 5 K HA 0.500 4.821 4.320 0.002 0.000 0.275 5 K C 0.297 176.916 176.600 0.031 0.000 1.015 5 K CA -0.273 56.014 56.287 -0.001 0.000 0.933 5 K CB 1.143 33.651 32.500 0.014 0.000 1.025 5 K HN 0.345 nan 8.250 nan 0.000 0.463 6 K N 1.319 121.746 120.400 0.046 0.000 2.293 6 K HA 0.500 4.821 4.320 0.002 0.000 0.267 6 K C -0.686 175.948 176.600 0.057 0.000 1.010 6 K CA -0.503 55.817 56.287 0.055 0.000 0.875 6 K CB 1.712 34.237 32.500 0.042 0.000 1.106 6 K HN 0.591 nan 8.250 nan 0.000 0.450 7 A N 2.515 125.370 122.820 0.059 0.000 2.350 7 A HA 0.686 5.007 4.320 0.002 0.000 0.324 7 A C -0.863 176.753 177.584 0.053 0.000 1.118 7 A CA -0.726 51.342 52.037 0.052 0.000 0.783 7 A CB 1.261 20.291 19.000 0.049 0.000 1.236 7 A HN 0.424 nan 8.150 nan 0.000 0.457 8 V N 2.248 122.185 119.914 0.039 0.000 2.487 8 V HA 0.517 4.638 4.120 0.002 0.000 0.298 8 V C -0.703 175.441 176.094 0.082 0.000 1.028 8 V CA -0.451 61.878 62.300 0.048 0.000 0.860 8 V CB 1.655 33.460 31.823 -0.029 0.000 0.991 8 V HN 0.676 nan 8.190 nan 0.000 0.427 9 V N 3.689 123.677 119.914 0.124 0.000 2.444 9 V HA 0.487 4.608 4.120 0.002 0.000 0.294 9 V C 0.353 176.544 176.094 0.162 0.000 1.022 9 V CA -0.578 61.794 62.300 0.121 0.000 0.850 9 V CB 2.124 34.006 31.823 0.098 0.000 0.992 9 V HN 0.995 nan 8.190 nan 0.000 0.426 10 T N 0.678 115.323 114.554 0.151 0.000 2.910 10 T HA 0.547 4.898 4.350 0.002 0.000 0.293 10 T C 0.939 175.690 174.700 0.084 0.000 1.015 10 T CA 0.368 62.542 62.100 0.123 0.000 1.094 10 T CB 1.328 70.259 68.868 0.105 0.000 0.968 10 T HN 2.064 nan 8.240 nan 0.000 0.521 11 G N 1.896 110.729 108.800 0.056 0.000 2.350 11 G HA2 -0.213 3.748 3.960 0.002 0.000 0.298 11 G HA3 -0.213 3.748 3.960 0.002 0.000 0.298 11 G C 0.352 175.310 174.900 0.096 0.000 1.037 11 G CA 0.173 45.324 45.100 0.086 0.000 1.074 11 G HN 1.724 nan 8.290 nan 0.000 0.511 12 S N -1.442 114.320 115.700 0.103 0.000 2.588 12 S HA 0.358 4.829 4.470 0.002 0.000 0.245 12 S C 1.488 176.142 174.600 0.089 0.000 1.021 12 S CA 0.734 58.994 58.200 0.100 0.000 1.006 12 S CB 0.556 63.824 63.200 0.114 0.000 0.830 12 S HN 1.158 nan 8.310 nan 0.000 0.468 13 T N -0.980 113.621 114.554 0.078 0.000 3.107 13 T HA 0.413 4.764 4.350 0.002 0.000 0.249 13 T C 0.590 175.310 174.700 0.034 0.000 1.096 13 T CA 0.367 62.488 62.100 0.035 0.000 1.012 13 T CB -0.427 68.444 68.868 0.004 0.000 0.977 13 T HN 0.753 nan 8.240 nan 0.000 0.527 14 S N -1.799 113.932 115.700 0.052 0.000 2.688 14 S HA 0.581 5.052 4.470 0.002 0.000 0.266 14 S C 0.413 175.045 174.600 0.053 0.000 1.061 14 S CA -0.451 57.777 58.200 0.045 0.000 0.844 14 S CB 0.699 63.922 63.200 0.039 0.000 1.103 14 S HN 1.458 nan 8.310 nan 0.000 0.471 15 G N 1.031 109.859 108.800 0.046 0.000 2.550 15 G HA2 -0.218 3.743 3.960 0.002 0.000 0.277 15 G HA3 -0.218 3.743 3.960 0.002 0.000 0.277 15 G C 0.461 175.395 174.900 0.056 0.000 1.190 15 G CA 0.610 45.740 45.100 0.050 0.000 0.971 15 G HN 1.405 nan 8.290 nan 0.000 0.559 16 I N 2.035 122.644 120.570 0.064 0.000 2.252 16 I HA 0.113 4.284 4.170 0.002 0.000 0.245 16 I C 3.133 179.288 176.117 0.064 0.000 1.102 16 I CA 2.288 63.628 61.300 0.067 0.000 1.385 16 I CB -1.023 37.022 38.000 0.076 0.000 1.064 16 I HN 0.719 nan 8.210 nan 0.000 0.414 17 G N 0.483 109.324 108.800 0.069 0.000 2.448 17 G HA2 -0.207 3.754 3.960 0.002 0.000 0.219 17 G HA3 -0.207 3.754 3.960 0.002 0.000 0.219 17 G C 1.653 176.594 174.900 0.069 0.000 1.127 17 G CA 0.684 45.827 45.100 0.072 0.000 0.766 17 G HN 0.327 nan 8.290 nan 0.000 0.552 18 L N 0.807 122.068 121.223 0.063 0.000 2.162 18 L HA 0.419 4.760 4.340 0.002 0.000 0.205 18 L C 2.924 179.827 176.870 0.055 0.000 1.086 18 L CA 1.789 56.665 54.840 0.060 0.000 0.778 18 L CB -0.613 41.479 42.059 0.054 0.000 0.928 18 L HN 0.161 nan 8.230 nan 0.000 0.446 19 A N -0.340 122.510 122.820 0.051 0.000 1.898 19 A HA -0.190 4.131 4.320 0.002 0.000 0.216 19 A C 2.224 179.826 177.584 0.031 0.000 1.181 19 A CA 2.018 54.082 52.037 0.045 0.000 0.620 19 A CB -0.530 18.499 19.000 0.048 0.000 0.819 19 A HN 0.518 nan 8.150 nan 0.000 0.442 20 M N -0.396 119.225 119.600 0.036 0.000 2.117 20 M HA -0.133 4.348 4.480 0.002 0.000 0.262 20 M C 2.538 178.846 176.300 0.013 0.000 1.065 20 M CA 1.478 56.795 55.300 0.028 0.000 1.114 20 M CB -0.512 32.113 32.600 0.041 0.000 1.361 20 M HN 0.454 nan 8.290 nan 0.000 0.408 21 A N 0.201 123.037 122.820 0.026 0.000 1.877 21 A HA -0.146 4.175 4.320 0.002 0.000 0.216 21 A C 2.235 179.803 177.584 -0.028 0.000 1.186 21 A CA 2.261 54.310 52.037 0.020 0.000 0.620 21 A CB -1.223 17.809 19.000 0.054 0.000 0.822 21 A HN 0.460 nan 8.150 nan 0.000 0.443 22 T N -0.467 114.076 114.554 -0.018 0.000 2.720 22 T HA -0.160 4.191 4.350 0.002 0.000 0.268 22 T C 1.899 176.442 174.700 -0.262 0.000 1.037 22 T CA 1.845 63.902 62.100 -0.072 0.000 1.144 22 T CB -0.235 68.659 68.868 0.044 0.000 0.864 22 T HN 0.579 nan 8.240 nan 0.000 0.444 23 E N 0.706 120.820 120.200 -0.144 0.000 2.106 23 E HA 0.007 4.358 4.350 0.002 0.000 0.192 23 E C 2.028 178.522 176.600 -0.177 0.000 0.984 23 E CA 0.776 57.085 56.400 -0.152 0.000 0.806 23 E CB -0.384 29.287 29.700 -0.049 0.000 0.750 23 E HN 0.446 nan 8.360 nan 0.000 0.458 24 L N -0.512 120.636 121.223 -0.125 0.000 2.109 24 L HA -0.056 4.285 4.340 0.002 0.000 0.207 24 L C 2.367 179.145 176.870 -0.153 0.000 1.086 24 L CA 0.962 55.747 54.840 -0.092 0.000 0.760 24 L CB -0.417 41.623 42.059 -0.032 0.000 0.910 24 L HN 0.156 nan 8.230 nan 0.000 0.437 25 A N -0.013 122.665 122.820 -0.238 0.000 1.969 25 A HA -0.228 4.093 4.320 0.002 0.000 0.218 25 A C 2.380 179.643 177.584 -0.535 0.000 1.169 25 A CA 1.702 53.568 52.037 -0.286 0.000 0.635 25 A CB -0.350 18.509 19.000 -0.235 0.000 0.810 25 A HN 0.320 nan 8.150 nan 0.000 0.445 26 K N -0.388 119.482 120.400 -0.882 0.000 2.217 26 K HA 0.086 4.407 4.320 0.002 0.000 0.202 26 K C 1.791 178.246 176.600 -0.241 0.000 1.051 26 K CA 0.899 56.688 56.287 -0.831 0.000 0.952 26 K CB -0.206 31.860 32.500 -0.725 0.000 0.736 26 K HN 0.358 nan 8.250 nan 0.000 0.453 27 A N -0.122 122.588 122.820 -0.184 0.000 2.206 27 A HA 0.180 4.502 4.320 0.002 0.000 0.211 27 A C 1.399 178.955 177.584 -0.046 0.000 1.158 27 A CA 1.007 53.000 52.037 -0.074 0.000 0.761 27 A CB -0.233 18.738 19.000 -0.049 0.000 0.801 27 A HN 0.544 nan 8.150 nan 0.000 0.473 28 G N -2.320 106.445 108.800 -0.058 0.000 2.231 28 G HA2 0.154 4.115 3.960 0.002 0.000 0.206 28 G HA3 0.154 4.115 3.960 0.002 0.000 0.206 28 G C 0.472 175.366 174.900 -0.010 0.000 0.996 28 G CA 0.097 45.188 45.100 -0.015 0.000 0.645 28 G HN 1.474 nan 8.290 nan 0.000 0.498 29 A N 0.406 123.214 122.820 -0.020 0.000 2.386 29 A HA 0.542 4.863 4.320 0.002 0.000 0.248 29 A C 0.084 177.677 177.584 0.015 0.000 1.082 29 A CA 0.194 52.233 52.037 0.002 0.000 0.789 29 A CB 0.317 19.323 19.000 0.009 0.000 1.025 29 A HN 0.231 nan 8.150 nan 0.000 0.490 30 D N 0.323 120.748 120.400 0.041 0.000 2.255 30 D HA 0.430 5.071 4.640 0.002 0.000 0.249 30 D C -0.162 176.187 176.300 0.082 0.000 1.078 30 D CA 0.305 54.343 54.000 0.064 0.000 0.896 30 D CB 1.613 42.485 40.800 0.120 0.000 1.194 30 D HN 0.490 nan 8.370 nan 0.000 0.429 31 V N -0.665 119.296 119.914 0.078 0.000 2.789 31 V HA 0.557 4.678 4.120 0.002 0.000 0.311 31 V C -0.414 175.775 176.094 0.159 0.000 1.073 31 V CA -0.911 61.449 62.300 0.100 0.000 0.921 31 V CB 1.893 33.754 31.823 0.064 0.000 1.009 31 V HN 0.171 nan 8.190 nan 0.000 0.426 32 V N 5.686 125.706 119.914 0.177 0.000 2.333 32 V HA 0.462 4.583 4.120 0.002 0.000 0.274 32 V C -0.151 176.070 176.094 0.212 0.000 1.028 32 V CA -0.226 62.206 62.300 0.219 0.000 0.851 32 V CB 1.046 32.952 31.823 0.139 0.000 1.000 32 V HN 0.754 nan 8.190 nan 0.000 0.456 33 I N 5.865 126.582 120.570 0.246 0.000 2.396 33 I HA 0.441 4.612 4.170 0.002 0.000 0.292 33 I C 0.210 176.548 176.117 0.369 0.000 0.999 33 I CA 0.079 61.540 61.300 0.268 0.000 1.310 33 I CB 1.394 39.530 38.000 0.227 0.000 1.404 33 I HN 0.693 nan 8.210 nan 0.000 0.496 34 N N 4.353 123.221 118.700 0.279 0.000 2.287 34 N HA 0.766 5.507 4.740 0.002 0.000 0.289 34 N C -0.965 174.616 175.510 0.120 0.000 1.066 34 N CA -0.230 52.915 53.050 0.158 0.000 0.841 34 N CB 2.521 40.937 38.487 -0.119 0.000 1.599 34 N HN 0.751 nan 8.380 nan 0.000 0.476 35 G N 1.071 109.943 108.800 0.120 0.000 2.328 35 G HA2 0.290 4.251 3.960 0.002 0.000 0.299 35 G HA3 0.290 4.251 3.960 0.002 0.000 0.299 35 G C -1.725 173.131 174.900 -0.073 0.000 1.435 35 G CA -0.897 44.191 45.100 -0.021 0.000 0.865 35 G HN 0.314 nan 8.290 nan 0.000 0.601 36 F N 0.339 120.334 119.950 0.074 0.000 2.380 36 F HA 0.783 5.311 4.527 0.002 0.000 0.325 36 F C 1.210 177.015 175.800 0.007 0.000 1.136 36 F CA 0.815 58.847 58.000 0.054 0.000 1.171 36 F CB 1.710 40.727 39.000 0.030 0.000 1.230 36 F HN 1.147 nan 8.300 nan 0.000 0.554 37 G N 0.521 109.424 108.800 0.171 0.000 2.347 37 G HA2 0.275 4.236 3.960 0.002 0.000 0.303 37 G HA3 0.275 4.236 3.960 0.002 0.000 0.303 37 G C -2.045 172.865 174.900 0.017 0.000 1.481 37 G CA -1.222 43.914 45.100 0.060 0.000 0.914 37 G HN 0.444 nan 8.290 nan 0.000 0.638 38 Q N 1.360 121.161 119.800 0.002 0.000 2.281 38 Q HA 0.342 4.683 4.340 0.002 0.000 0.267 38 Q C -0.788 175.190 176.000 -0.036 0.000 1.053 38 Q CA -1.519 54.282 55.803 -0.004 0.000 0.905 38 Q CB 1.290 30.026 28.738 -0.002 0.000 1.195 38 Q HN 0.292 nan 8.270 nan 0.000 0.398 39 P HA -0.254 nan 4.420 nan 0.000 0.219 39 P C -0.207 177.061 177.300 -0.053 0.000 1.147 39 P CA 1.354 64.424 63.100 -0.051 0.000 0.821 39 P CB 0.520 32.217 31.700 -0.004 0.000 0.771 40 E N -0.150 120.029 120.200 -0.035 0.000 2.152 40 E HA -0.104 4.247 4.350 0.002 0.000 0.192 40 E C 1.828 178.404 176.600 -0.040 0.000 0.983 40 E CA 0.998 57.380 56.400 -0.029 0.000 0.818 40 E CB -0.704 28.986 29.700 -0.016 0.000 0.758 40 E HN 0.374 nan 8.360 nan 0.000 0.467 41 D N 0.160 120.530 120.400 -0.050 0.000 2.213 41 D HA 0.012 4.653 4.640 0.002 0.000 0.205 41 D C 1.976 178.224 176.300 -0.087 0.000 0.961 41 D CA 0.528 54.496 54.000 -0.053 0.000 0.853 41 D CB 0.151 40.927 40.800 -0.040 0.000 0.967 41 D HN 0.199 nan 8.370 nan 0.000 0.496 42 I N 1.255 121.736 120.570 -0.148 0.000 2.163 42 I HA -0.194 3.977 4.170 0.002 0.000 0.240 42 I C 2.473 178.493 176.117 -0.163 0.000 1.081 42 I CA 0.902 62.048 61.300 -0.256 0.000 1.353 42 I CB -0.145 37.534 38.000 -0.535 0.000 1.054 42 I HN -0.161 nan 8.210 nan 0.000 0.407 43 E N 0.895 121.028 120.200 -0.112 0.000 2.160 43 E HA -0.241 4.110 4.350 0.002 0.000 0.195 43 E C 2.139 178.718 176.600 -0.035 0.000 0.991 43 E CA 1.049 57.420 56.400 -0.049 0.000 0.810 43 E CB -0.245 29.440 29.700 -0.025 0.000 0.742 43 E HN 0.364 nan 8.360 nan 0.000 0.466 44 R N 0.606 121.082 120.500 -0.040 0.000 2.057 44 R HA -0.134 4.207 4.340 0.002 0.000 0.229 44 R C 1.981 178.269 176.300 -0.020 0.000 1.136 44 R CA 1.512 57.596 56.100 -0.027 0.000 0.952 44 R CB -0.092 30.194 30.300 -0.025 0.000 0.848 44 R HN -0.072 nan 8.270 nan 0.000 0.430 45 E N 0.276 120.462 120.200 -0.024 0.000 2.153 45 E HA -0.155 4.197 4.350 0.002 0.000 0.194 45 E C 2.018 178.625 176.600 0.012 0.000 0.988 45 E CA 1.112 57.510 56.400 -0.003 0.000 0.811 45 E CB -0.052 29.642 29.700 -0.010 0.000 0.746 45 E HN 0.219 nan 8.360 nan 0.000 0.466 46 R N -0.511 119.988 120.500 -0.003 0.000 2.075 46 R HA -0.043 4.298 4.340 0.002 0.000 0.226 46 R C 2.381 178.683 176.300 0.002 0.000 1.114 46 R CA 1.362 57.471 56.100 0.014 0.000 0.972 46 R CB -0.379 29.935 30.300 0.023 0.000 0.869 46 R HN 0.138 nan 8.270 nan 0.000 0.437 47 S N -0.186 115.509 115.700 -0.008 0.000 2.370 47 S HA -0.148 4.323 4.470 0.002 0.000 0.226 47 S C 1.970 176.558 174.600 -0.019 0.000 1.033 47 S CA 2.145 60.335 58.200 -0.016 0.000 1.011 47 S CB -0.358 62.832 63.200 -0.018 0.000 0.852 47 S HN 0.685 nan 8.310 nan 0.000 0.457 48 T N 0.111 114.657 114.554 -0.013 0.000 2.857 48 T HA 0.096 4.447 4.350 0.002 0.000 0.266 48 T C 1.898 176.591 174.700 -0.010 0.000 1.048 48 T CA 1.025 63.107 62.100 -0.031 0.000 1.139 48 T CB -0.707 68.145 68.868 -0.027 0.000 0.874 48 T HN 0.370 nan 8.240 nan 0.000 0.455 49 L N 0.792 122.060 121.223 0.075 0.000 2.081 49 L HA -0.136 4.205 4.340 0.002 0.000 0.212 49 L C 3.009 179.978 176.870 0.166 0.000 1.080 49 L CA 2.050 57.017 54.840 0.213 0.000 0.754 49 L CB -0.480 41.670 42.059 0.151 0.000 0.893 49 L HN 0.442 nan 8.230 nan 0.000 0.433 50 E N -0.377 119.848 120.200 0.042 0.000 2.008 50 E HA -0.200 4.151 4.350 0.002 0.000 0.191 50 E C 2.254 178.839 176.600 -0.025 0.000 0.986 50 E CA 1.336 57.737 56.400 0.002 0.000 0.807 50 E CB 0.028 29.703 29.700 -0.040 0.000 0.766 50 E HN 0.444 nan 8.360 nan 0.000 0.450 51 S N 0.102 115.768 115.700 -0.056 0.000 2.447 51 S HA -0.126 4.345 4.470 0.002 0.000 0.233 51 S C 1.876 176.384 174.600 -0.153 0.000 1.006 51 S CA 1.081 59.232 58.200 -0.082 0.000 0.957 51 S CB -0.040 63.117 63.200 -0.072 0.000 0.773 51 S HN 0.120 nan 8.310 nan 0.000 0.507 52 K N -0.451 119.793 120.400 -0.260 0.000 2.211 52 K HA 0.210 4.531 4.320 0.002 0.000 0.201 52 K C 0.264 176.411 176.600 -0.754 0.000 1.052 52 K CA 0.669 56.622 56.287 -0.557 0.000 0.973 52 K CB 0.048 32.064 32.500 -0.807 0.000 0.766 52 K HN 0.480 nan 8.250 nan 0.000 0.466 53 F N -0.401 119.543 119.950 -0.010 0.000 2.706 53 F HA 0.317 4.845 4.527 0.002 0.000 0.313 53 F C 0.958 176.751 175.800 -0.012 0.000 1.096 53 F CA 0.038 58.033 58.000 -0.007 0.000 1.219 53 F CB 1.024 40.021 39.000 -0.004 0.000 1.051 53 F HN 0.102 nan 8.300 nan 0.000 0.568 54 G N 1.750 110.593 108.800 0.071 0.000 2.283 54 G HA2 -0.213 3.748 3.960 0.002 0.000 0.280 54 G HA3 -0.213 3.748 3.960 0.002 0.000 0.280 54 G C 0.147 175.080 174.900 0.055 0.000 1.029 54 G CA 0.507 45.633 45.100 0.043 0.000 0.840 54 G HN 0.494 nan 8.290 nan 0.000 0.505 55 V N -4.582 115.377 119.914 0.075 0.000 3.234 55 V HA 0.878 4.999 4.120 0.002 0.000 0.317 55 V C 0.267 176.348 176.094 -0.022 0.000 1.147 55 V CA -1.720 60.604 62.300 0.041 0.000 1.037 55 V CB 1.570 33.430 31.823 0.061 0.000 1.148 55 V HN 0.218 nan 8.190 nan 0.000 0.455 56 K N 1.266 121.624 120.400 -0.069 0.000 2.211 56 K HA 0.779 5.100 4.320 0.002 0.000 0.275 56 K C -0.558 175.792 176.600 -0.416 0.000 1.024 56 K CA -0.172 55.965 56.287 -0.249 0.000 0.887 56 K CB 1.736 34.118 32.500 -0.196 0.000 1.084 56 K HN 1.041 nan 8.250 nan 0.000 0.463 57 A N 3.614 126.128 122.820 -0.509 0.000 2.330 57 A HA 0.624 4.945 4.320 0.002 0.000 0.313 57 A C -1.525 175.771 177.584 -0.480 0.000 1.124 57 A CA -0.699 51.119 52.037 -0.365 0.000 0.774 57 A CB 0.415 19.355 19.000 -0.100 0.000 1.198 57 A HN 0.643 nan 8.150 nan 0.000 0.465 58 Y N 0.359 120.711 120.300 0.086 0.000 2.462 58 Y HA 0.547 5.098 4.550 0.002 0.000 0.346 58 Y C -0.611 175.383 175.900 0.156 0.000 0.976 58 Y CA -1.032 57.126 58.100 0.097 0.000 1.044 58 Y CB 1.519 40.010 38.460 0.051 0.000 1.230 58 Y HN 0.665 nan 8.280 nan 0.000 0.455 59 Y N 3.578 123.991 120.300 0.188 0.000 2.331 59 Y HA 0.699 5.250 4.550 0.002 0.000 0.338 59 Y C -1.574 174.407 175.900 0.135 0.000 0.992 59 Y CA -1.686 56.493 58.100 0.132 0.000 1.121 59 Y CB 0.846 39.349 38.460 0.073 0.000 1.184 59 Y HN 0.601 nan 8.280 nan 0.000 0.469 60 L N 6.791 127.677 121.223 -0.560 0.000 2.377 60 L HA 0.315 4.656 4.340 0.002 0.000 0.270 60 L C -0.627 175.783 176.870 -0.766 0.000 0.991 60 L CA -0.895 53.682 54.840 -0.439 0.000 0.851 60 L CB 1.374 43.521 42.059 0.148 0.000 1.218 60 L HN 0.662 nan 8.230 nan 0.000 0.420 61 N N 2.936 121.113 118.700 -0.872 0.000 2.513 61 N HA 0.611 5.352 4.740 0.002 0.000 0.268 61 N C -0.817 174.420 175.510 -0.455 0.000 1.180 61 N CA 0.115 52.798 53.050 -0.611 0.000 0.948 61 N CB 1.241 39.558 38.487 -0.284 0.000 1.083 61 N HN 0.740 nan 8.380 nan 0.000 0.455 62 A N 2.224 124.707 122.820 -0.562 0.000 2.577 62 A HA 0.258 4.579 4.320 0.002 0.000 0.297 62 A C -1.627 175.708 177.584 -0.415 0.000 1.060 62 A CA -0.820 50.927 52.037 -0.484 0.000 0.697 62 A CB 1.026 19.567 19.000 -0.765 0.000 1.281 62 A HN 0.652 nan 8.150 nan 0.000 0.402 63 D N 2.627 122.905 120.400 -0.203 0.000 2.494 63 D HA 0.323 4.964 4.640 0.002 0.000 0.217 63 D C 0.986 177.255 176.300 -0.052 0.000 1.153 63 D CA -0.232 53.734 54.000 -0.056 0.000 0.954 63 D CB 0.055 40.865 40.800 0.018 0.000 1.034 63 D HN 0.446 nan 8.370 nan 0.000 0.518 64 L N 2.083 123.267 121.223 -0.065 0.000 2.447 64 L HA -0.143 4.198 4.340 0.002 0.000 0.225 64 L C 2.243 179.132 176.870 0.031 0.000 1.148 64 L CA 0.812 55.635 54.840 -0.028 0.000 0.808 64 L CB -0.481 41.566 42.059 -0.020 0.000 0.928 64 L HN 0.327 nan 8.230 nan 0.000 0.448 65 S N -1.835 113.894 115.700 0.048 0.000 2.515 65 S HA -0.108 4.363 4.470 0.002 0.000 0.231 65 S C 0.756 175.369 174.600 0.022 0.000 0.987 65 S CA 0.146 58.374 58.200 0.048 0.000 0.936 65 S CB -0.169 63.065 63.200 0.056 0.000 0.766 65 S HN 0.413 nan 8.310 nan 0.000 0.528 66 D N 0.427 120.824 120.400 -0.006 0.000 2.381 66 D HA 0.560 5.201 4.640 0.002 0.000 0.235 66 D C 1.184 177.409 176.300 -0.126 0.000 1.068 66 D CA 0.202 54.174 54.000 -0.046 0.000 0.832 66 D CB 1.797 42.577 40.800 -0.033 0.000 1.101 66 D HN 0.154 nan 8.370 nan 0.000 0.515 67 A N 4.154 126.816 122.820 -0.264 0.000 1.909 67 A HA -0.324 3.997 4.320 0.002 0.000 0.221 67 A C 1.930 179.284 177.584 -0.384 0.000 1.223 67 A CA 2.174 53.788 52.037 -0.706 0.000 0.658 67 A CB -0.552 17.881 19.000 -0.945 0.000 0.831 67 A HN 0.637 nan 8.150 nan 0.000 0.462 68 Q N -0.813 118.865 119.800 -0.202 0.000 2.020 68 Q HA 0.015 4.356 4.340 0.002 0.000 0.202 68 Q C 2.185 178.152 176.000 -0.056 0.000 0.982 68 Q CA 2.276 58.018 55.803 -0.101 0.000 0.838 68 Q CB -0.683 28.018 28.738 -0.060 0.000 0.899 68 Q HN 0.606 nan 8.270 nan 0.000 0.423 69 A N -0.443 122.349 122.820 -0.047 0.000 1.986 69 A HA -0.223 4.098 4.320 0.002 0.000 0.220 69 A C 2.263 179.865 177.584 0.030 0.000 1.171 69 A CA 2.351 54.380 52.037 -0.014 0.000 0.640 69 A CB -1.290 17.693 19.000 -0.028 0.000 0.811 69 A HN 0.639 nan 8.150 nan 0.000 0.451 70 T N -2.684 111.884 114.554 0.024 0.000 2.985 70 T HA -0.025 4.326 4.350 0.002 0.000 0.266 70 T C 1.900 176.692 174.700 0.153 0.000 1.076 70 T CA 0.985 63.158 62.100 0.121 0.000 1.135 70 T CB -0.264 68.663 68.868 0.098 0.000 0.890 70 T HN 0.549 nan 8.240 nan 0.000 0.480 71 R N 1.248 121.779 120.500 0.052 0.000 2.062 71 R HA 0.024 4.365 4.340 0.002 0.000 0.229 71 R C 2.314 178.615 176.300 0.001 0.000 1.128 71 R CA 1.683 57.791 56.100 0.015 0.000 0.960 71 R CB -0.322 29.970 30.300 -0.014 0.000 0.855 71 R HN 0.547 nan 8.270 nan 0.000 0.432 72 D N 0.567 120.974 120.400 0.012 0.000 2.218 72 D HA -0.184 4.457 4.640 0.002 0.000 0.204 72 D C 1.695 177.999 176.300 0.006 0.000 0.976 72 D CA 0.918 54.916 54.000 -0.004 0.000 0.853 72 D CB -0.153 40.649 40.800 0.004 0.000 0.939 72 D HN 0.108 nan 8.370 nan 0.000 0.481 73 F N 2.948 122.855 119.950 -0.071 0.000 2.069 73 F HA -0.205 4.323 4.527 0.002 0.000 0.298 73 F C 2.188 177.943 175.800 -0.076 0.000 1.113 73 F CA 1.218 59.169 58.000 -0.083 0.000 1.214 73 F CB -0.557 38.393 39.000 -0.084 0.000 0.978 73 F HN -0.071 nan 8.300 nan 0.000 0.474 74 I N 0.646 120.943 120.570 -0.455 0.000 2.252 74 I HA -0.005 4.166 4.170 0.002 0.000 0.245 74 I C 2.374 178.280 176.117 -0.351 0.000 1.102 74 I CA 1.706 62.685 61.300 -0.534 0.000 1.385 74 I CB -1.840 36.011 38.000 -0.249 0.000 1.064 74 I HN 0.087 nan 8.210 nan 0.000 0.414 75 A N 0.716 123.409 122.820 -0.211 0.000 1.948 75 A HA -0.258 4.063 4.320 0.002 0.000 0.220 75 A C 2.284 179.764 177.584 -0.173 0.000 1.177 75 A CA 2.331 54.276 52.037 -0.153 0.000 0.636 75 A CB -0.754 18.187 19.000 -0.097 0.000 0.815 75 A HN 0.472 nan 8.150 nan 0.000 0.449 76 K N -0.356 119.924 120.400 -0.200 0.000 2.057 76 K HA 0.110 4.431 4.320 0.002 0.000 0.206 76 K C 2.197 178.648 176.600 -0.249 0.000 1.050 76 K CA 1.244 57.421 56.287 -0.184 0.000 0.935 76 K CB -0.420 32.006 32.500 -0.124 0.000 0.715 76 K HN 0.422 nan 8.250 nan 0.000 0.439 77 A N 0.700 123.295 122.820 -0.375 0.000 1.873 77 A HA -0.072 4.249 4.320 0.002 0.000 0.215 77 A C 2.341 179.772 177.584 -0.255 0.000 1.186 77 A CA 1.887 53.712 52.037 -0.353 0.000 0.616 77 A CB -1.086 17.612 19.000 -0.504 0.000 0.823 77 A HN 0.305 nan 8.150 nan 0.000 0.442 78 A N -0.323 122.360 122.820 -0.229 0.000 1.903 78 A HA -0.277 4.044 4.320 0.002 0.000 0.219 78 A C 2.081 179.571 177.584 -0.156 0.000 1.191 78 A CA 2.089 54.031 52.037 -0.158 0.000 0.638 78 A CB -0.683 18.238 19.000 -0.133 0.000 0.823 78 A HN 0.680 nan 8.150 nan 0.000 0.451 79 E N -0.393 119.706 120.200 -0.167 0.000 2.031 79 E HA -0.133 4.218 4.350 0.002 0.000 0.193 79 E C 2.296 178.765 176.600 -0.219 0.000 0.994 79 E CA 1.048 57.354 56.400 -0.158 0.000 0.800 79 E CB -0.297 29.322 29.700 -0.135 0.000 0.752 79 E HN 0.523 nan 8.360 nan 0.000 0.447 80 A N 1.448 124.087 122.820 -0.301 0.000 1.859 80 A HA -0.234 4.087 4.320 0.002 0.000 0.218 80 A C 2.275 179.474 177.584 -0.641 0.000 1.209 80 A CA 1.872 53.589 52.037 -0.534 0.000 0.639 80 A CB -1.067 17.550 19.000 -0.639 0.000 0.835 80 A HN 0.342 nan 8.150 nan 0.000 0.450 81 L N -1.485 119.471 121.223 -0.444 0.000 2.191 81 L HA 0.028 4.369 4.340 0.002 0.000 0.212 81 L C 1.727 178.542 176.870 -0.091 0.000 1.103 81 L CA 0.778 55.512 54.840 -0.176 0.000 0.769 81 L CB -0.638 41.398 42.059 -0.037 0.000 0.908 81 L HN 0.748 nan 8.230 nan 0.000 0.438 82 G N -0.390 108.339 108.800 -0.119 0.000 2.203 82 G HA2 0.064 4.025 3.960 0.002 0.000 0.231 82 G HA3 0.064 4.025 3.960 0.002 0.000 0.231 82 G C 0.301 175.173 174.900 -0.047 0.000 1.058 82 G CA 0.013 45.070 45.100 -0.072 0.000 0.781 82 G HN 0.840 nan 8.290 nan 0.000 0.496 83 G N -1.455 107.311 108.800 -0.056 0.000 2.362 83 G HA2 0.536 4.497 3.960 0.002 0.000 0.288 83 G HA3 0.536 4.497 3.960 0.002 0.000 0.288 83 G C -1.467 173.412 174.900 -0.034 0.000 1.305 83 G CA -0.202 44.878 45.100 -0.034 0.000 0.910 83 G HN 1.402 nan 8.290 nan 0.000 0.518 84 L N 0.470 121.689 121.223 -0.008 0.000 2.849 84 L HA 0.394 4.735 4.340 0.002 0.000 0.256 84 L C -0.720 176.177 176.870 0.045 0.000 0.951 84 L CA -0.677 54.160 54.840 -0.005 0.000 1.003 84 L CB 1.678 43.710 42.059 -0.045 0.000 1.408 84 L HN 0.676 nan 8.230 nan 0.000 0.463 85 D N 3.683 124.134 120.400 0.085 0.000 2.525 85 D HA 0.357 4.998 4.640 0.002 0.000 0.248 85 D C 0.219 176.601 176.300 0.138 0.000 1.000 85 D CA 0.931 55.045 54.000 0.189 0.000 0.923 85 D CB 1.198 42.148 40.800 0.251 0.000 1.101 85 D HN 0.296 nan 8.370 nan 0.000 0.493 86 I N 1.529 122.150 120.570 0.086 0.000 2.466 86 I HA 0.245 4.416 4.170 0.002 0.000 0.289 86 I C -1.314 174.815 176.117 0.019 0.000 1.026 86 I CA -0.984 60.344 61.300 0.047 0.000 1.078 86 I CB 2.793 40.836 38.000 0.071 0.000 1.249 86 I HN -0.202 nan 8.210 nan 0.000 0.429 87 L N 8.395 129.616 121.223 -0.004 0.000 2.325 87 L HA 0.601 4.942 4.340 0.002 0.000 0.281 87 L C -0.976 175.900 176.870 0.010 0.000 1.004 87 L CA -0.469 54.372 54.840 0.002 0.000 0.823 87 L CB 1.749 43.798 42.059 -0.017 0.000 1.236 87 L HN 0.315 nan 8.230 nan 0.000 0.415 88 V N 4.894 124.828 119.914 0.033 0.000 2.328 88 V HA 0.393 4.514 4.120 0.002 0.000 0.278 88 V C -0.071 176.054 176.094 0.052 0.000 1.021 88 V CA -0.558 61.764 62.300 0.036 0.000 0.838 88 V CB 0.978 32.828 31.823 0.045 0.000 0.999 88 V HN 0.785 nan 8.190 nan 0.000 0.447 89 N N 3.971 122.694 118.700 0.039 0.000 2.555 89 N HA 0.158 4.899 4.740 0.002 0.000 0.244 89 N C 0.867 176.404 175.510 0.045 0.000 1.114 89 N CA -0.269 52.810 53.050 0.049 0.000 0.963 89 N CB 0.462 38.969 38.487 0.033 0.000 1.276 89 N HN 0.689 nan 8.380 nan 0.000 0.510 90 N N 2.268 121.004 118.700 0.060 0.000 2.511 90 N HA 0.119 4.860 4.740 0.002 0.000 0.190 90 N C 0.234 175.785 175.510 0.069 0.000 1.037 90 N CA 0.102 53.188 53.050 0.061 0.000 0.895 90 N CB 0.045 38.574 38.487 0.069 0.000 1.149 90 N HN 0.451 nan 8.380 nan 0.000 0.437 91 A N -0.567 122.300 122.820 0.077 0.000 2.653 91 A HA 0.411 4.732 4.320 0.002 0.000 0.227 91 A C 0.663 178.301 177.584 0.090 0.000 1.066 91 A CA 0.979 53.071 52.037 0.091 0.000 0.771 91 A CB -0.913 18.140 19.000 0.089 0.000 0.980 91 A HN 0.748 nan 8.150 nan 0.000 0.507 92 G N 0.288 109.152 108.800 0.107 0.000 2.376 92 G HA2 0.544 4.505 3.960 0.002 0.000 0.302 92 G HA3 0.544 4.505 3.960 0.002 0.000 0.302 92 G C -0.866 174.110 174.900 0.128 0.000 1.586 92 G CA -0.163 45.006 45.100 0.116 0.000 0.907 92 G HN 1.831 nan 8.290 nan 0.000 0.655 93 I N -1.998 118.649 120.570 0.128 0.000 3.067 93 I HA 0.853 5.024 4.170 0.002 0.000 0.312 93 I C -1.083 175.106 176.117 0.119 0.000 1.073 93 I CA -1.302 60.056 61.300 0.096 0.000 1.016 93 I CB 2.059 40.092 38.000 0.056 0.000 1.227 93 I HN 0.494 nan 8.210 nan 0.000 0.456 94 Q N 1.976 121.795 119.800 0.031 0.000 2.347 94 Q HA 0.435 4.776 4.340 0.002 0.000 0.271 94 Q C -1.861 174.172 176.000 0.055 0.000 1.064 94 Q CA -0.484 55.287 55.803 -0.053 0.000 0.800 94 Q CB 2.488 31.035 28.738 -0.319 0.000 1.304 94 Q HN 0.912 nan 8.270 nan 0.000 0.438 95 H N 0.082 119.176 119.070 0.040 0.000 2.934 95 H HA 0.465 5.022 4.556 0.002 0.000 0.340 95 H C -1.357 174.013 175.328 0.070 0.000 1.008 95 H CA -0.033 56.020 56.048 0.007 0.000 1.317 95 H CB 1.333 31.061 29.762 -0.057 0.000 1.670 95 H HN 0.358 nan 8.280 nan 0.000 0.516 96 T N 4.146 118.383 114.554 -0.528 0.000 2.756 96 T HA 0.776 5.127 4.350 0.002 0.000 0.290 96 T C -0.876 173.614 174.700 -0.350 0.000 0.985 96 T CA -0.002 61.945 62.100 -0.255 0.000 0.955 96 T CB 0.548 69.309 68.868 -0.177 0.000 0.930 96 T HN 0.756 nan 8.240 nan 0.000 0.451 97 A N 5.373 128.165 122.820 -0.046 0.000 2.599 97 A HA 0.742 5.063 4.320 0.002 0.000 0.294 97 A C -3.174 174.548 177.584 0.229 0.000 1.055 97 A CA -1.570 50.462 52.037 -0.010 0.000 0.683 97 A CB 0.911 19.810 19.000 -0.169 0.000 1.278 97 A HN 0.489 nan 8.150 nan 0.000 0.412 98 P HA 0.225 nan 4.420 nan 0.000 0.269 98 P C 1.047 178.491 177.300 0.240 0.000 1.217 98 P CA -0.218 62.980 63.100 0.163 0.000 0.783 98 P CB 0.461 32.216 31.700 0.092 0.000 0.898 99 I N 1.384 122.055 120.570 0.169 0.000 2.118 99 I HA -0.245 3.926 4.170 0.002 0.000 0.241 99 I C 1.917 178.105 176.117 0.119 0.000 1.070 99 I CA 1.668 63.046 61.300 0.130 0.000 1.327 99 I CB -0.389 37.631 38.000 0.033 0.000 1.034 99 I HN 0.521 nan 8.210 nan 0.000 0.405 100 E N 1.301 121.547 120.200 0.076 0.000 2.438 100 E HA -0.114 4.237 4.350 0.002 0.000 0.192 100 E C 0.454 177.095 176.600 0.068 0.000 1.110 100 E CA 0.605 57.036 56.400 0.051 0.000 0.893 100 E CB -0.167 29.548 29.700 0.025 0.000 0.990 100 E HN 0.627 nan 8.360 nan 0.000 0.490 101 E N -0.233 120.036 120.200 0.114 0.000 2.743 101 E HA 0.139 4.491 4.350 0.002 0.000 0.222 101 E C -0.782 175.886 176.600 0.113 0.000 0.959 101 E CA -0.383 56.070 56.400 0.089 0.000 1.198 101 E CB 0.242 29.980 29.700 0.063 0.000 1.100 101 E HN 0.074 nan 8.360 nan 0.000 0.518 102 F N 3.515 123.507 119.950 0.070 0.000 2.471 102 F HA 0.189 4.717 4.527 0.002 0.000 0.365 102 F C -2.048 173.802 175.800 0.084 0.000 1.095 102 F CA -2.193 55.880 58.000 0.122 0.000 1.174 102 F CB 0.585 39.677 39.000 0.154 0.000 1.105 102 F HN -0.185 nan 8.300 nan 0.000 0.535 103 P HA -0.077 nan 4.420 nan 0.000 0.262 103 P C 0.900 178.318 177.300 0.196 0.000 1.199 103 P CA 0.092 63.204 63.100 0.019 0.000 0.763 103 P CB 0.624 32.224 31.700 -0.167 0.000 0.790 104 V N 0.723 120.737 119.914 0.166 0.000 2.546 104 V HA -0.295 3.826 4.120 0.002 0.000 0.254 104 V C 1.288 177.527 176.094 0.243 0.000 1.076 104 V CA 2.035 64.464 62.300 0.215 0.000 1.087 104 V CB -1.060 30.826 31.823 0.105 0.000 0.674 104 V HN 0.282 nan 8.190 nan 0.000 0.470 105 D N 0.460 120.936 120.400 0.127 0.000 2.084 105 D HA -0.092 4.549 4.640 0.002 0.000 0.194 105 D C 2.264 178.616 176.300 0.087 0.000 0.990 105 D CA 1.388 55.434 54.000 0.076 0.000 0.826 105 D CB -0.271 40.530 40.800 0.002 0.000 0.971 105 D HN 0.327 nan 8.370 nan 0.000 0.453 106 K N 0.287 120.715 120.400 0.048 0.000 2.057 106 K HA -0.131 4.190 4.320 0.002 0.000 0.207 106 K C 2.037 178.840 176.600 0.338 0.000 1.049 106 K CA 0.528 56.843 56.287 0.047 0.000 0.931 106 K CB -0.761 31.533 32.500 -0.344 0.000 0.714 106 K HN 0.414 nan 8.250 nan 0.000 0.440 107 W N 2.829 124.345 121.300 0.359 0.000 2.332 107 W HA -0.236 4.425 4.660 0.001 0.000 0.321 107 W C 1.283 177.867 176.519 0.109 0.000 1.219 107 W CA 1.541 59.027 57.345 0.235 0.000 1.277 107 W CB -0.480 29.069 29.460 0.148 0.000 1.161 107 W HN 0.118 nan 8.180 nan 0.000 0.476 108 N N 0.995 119.788 118.700 0.155 0.000 2.223 108 N HA -0.151 4.590 4.740 0.002 0.000 0.185 108 N C 1.867 177.343 175.510 -0.057 0.000 1.016 108 N CA 2.089 55.151 53.050 0.019 0.000 0.863 108 N CB -0.849 37.731 38.487 0.155 0.000 0.983 108 N HN 0.262 nan 8.380 nan 0.000 0.429 109 A N 1.504 124.319 122.820 -0.008 0.000 1.872 109 A HA -0.039 4.282 4.320 0.002 0.000 0.214 109 A C 2.128 179.691 177.584 -0.035 0.000 1.187 109 A CA 0.691 52.722 52.037 -0.009 0.000 0.614 109 A CB -0.344 18.661 19.000 0.009 0.000 0.826 109 A HN 0.071 nan 8.150 nan 0.000 0.442 110 I N -0.319 120.224 120.570 -0.044 0.000 2.194 110 I HA -0.239 3.932 4.170 0.002 0.000 0.246 110 I C 2.346 178.370 176.117 -0.155 0.000 1.093 110 I CA 1.496 62.767 61.300 -0.049 0.000 1.355 110 I CB -1.219 36.765 38.000 -0.026 0.000 1.046 110 I HN 0.213 nan 8.210 nan 0.000 0.413 111 I N 0.943 121.324 120.570 -0.314 0.000 2.353 111 I HA -0.157 4.014 4.170 0.002 0.000 0.248 111 I C 2.629 178.662 176.117 -0.140 0.000 1.119 111 I CA 1.343 62.453 61.300 -0.317 0.000 1.417 111 I CB -0.498 37.205 38.000 -0.494 0.000 1.078 111 I HN 0.101 nan 8.210 nan 0.000 0.421 112 A N -0.336 122.433 122.820 -0.086 0.000 1.898 112 A HA -0.155 4.166 4.320 0.002 0.000 0.216 112 A C 2.188 179.791 177.584 0.031 0.000 1.181 112 A CA 1.601 53.638 52.037 -0.000 0.000 0.620 112 A CB -0.755 18.253 19.000 0.015 0.000 0.819 112 A HN 0.366 nan 8.150 nan 0.000 0.442 113 L N -0.432 120.801 121.223 0.016 0.000 2.202 113 L HA 0.105 4.446 4.340 0.002 0.000 0.205 113 L C 1.549 178.439 176.870 0.033 0.000 1.083 113 L CA 1.839 56.704 54.840 0.042 0.000 0.790 113 L CB -0.632 41.458 42.059 0.051 0.000 0.942 113 L HN 0.281 nan 8.230 nan 0.000 0.452 114 N N -1.142 117.558 118.700 -0.000 0.000 2.300 114 N HA -0.053 4.688 4.740 0.002 0.000 0.179 114 N C 1.377 176.858 175.510 -0.050 0.000 1.016 114 N CA 1.321 54.354 53.050 -0.028 0.000 0.876 114 N CB 0.047 38.495 38.487 -0.066 0.000 0.979 114 N HN 0.297 nan 8.380 nan 0.000 0.432 115 L N -0.740 120.452 121.223 -0.052 0.000 2.590 115 L HA 0.322 4.663 4.340 0.002 0.000 0.181 115 L C 1.800 178.679 176.870 0.016 0.000 1.134 115 L CA 1.133 55.946 54.840 -0.045 0.000 0.850 115 L CB -0.887 41.116 42.059 -0.094 0.000 1.172 115 L HN -0.114 nan 8.230 nan 0.000 0.498 116 S N 0.691 116.413 115.700 0.038 0.000 2.359 116 S HA -0.165 4.306 4.470 0.002 0.000 0.224 116 S C 2.062 176.803 174.600 0.235 0.000 1.035 116 S CA 1.341 59.620 58.200 0.133 0.000 1.018 116 S CB -0.746 62.567 63.200 0.188 0.000 0.876 116 S HN 0.624 nan 8.310 nan 0.000 0.448 117 A N 1.090 124.026 122.820 0.193 0.000 2.032 117 A HA -0.081 4.240 4.320 0.002 0.000 0.221 117 A C 2.285 179.951 177.584 0.136 0.000 1.165 117 A CA 1.522 53.670 52.037 0.185 0.000 0.645 117 A CB -0.860 18.209 19.000 0.114 0.000 0.807 117 A HN 0.359 nan 8.150 nan 0.000 0.453 118 V N -1.108 118.866 119.914 0.099 0.000 2.261 118 V HA -0.242 3.879 4.120 0.002 0.000 0.246 118 V C 2.254 178.384 176.094 0.060 0.000 1.047 118 V CA 2.132 64.471 62.300 0.066 0.000 1.015 118 V CB -1.074 30.774 31.823 0.043 0.000 0.642 118 V HN 0.687 nan 8.190 nan 0.000 0.446 119 F N 0.830 120.729 119.950 -0.086 0.000 2.069 119 F HA -0.228 4.300 4.527 0.002 0.000 0.298 119 F C 2.592 178.297 175.800 -0.159 0.000 1.113 119 F CA 2.142 60.047 58.000 -0.158 0.000 1.214 119 F CB -0.692 38.153 39.000 -0.260 0.000 0.978 119 F HN 0.237 nan 8.300 nan 0.000 0.474 120 H N -0.164 118.744 119.070 -0.271 0.000 2.353 120 H HA -0.050 4.507 4.556 0.002 0.000 0.300 120 H C 2.512 177.695 175.328 -0.243 0.000 1.090 120 H CA 1.396 57.227 56.048 -0.362 0.000 1.327 120 H CB -1.147 28.575 29.762 -0.067 0.000 1.383 120 H HN 0.476 nan 8.280 nan 0.000 0.508 121 G N -0.455 108.343 108.800 -0.004 0.000 2.448 121 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 121 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 121 G C 1.801 176.660 174.900 -0.068 0.000 1.135 121 G CA 1.098 46.199 45.100 0.001 0.000 0.784 121 G HN 0.332 nan 8.290 nan 0.000 0.543 122 T N 1.396 115.882 114.554 -0.114 0.000 2.770 122 T HA 0.109 4.460 4.350 0.002 0.000 0.263 122 T C 2.848 177.453 174.700 -0.159 0.000 1.039 122 T CA 1.265 63.297 62.100 -0.114 0.000 1.142 122 T CB -0.291 68.527 68.868 -0.084 0.000 0.868 122 T HN 0.324 nan 8.240 nan 0.000 0.435 123 A N 1.277 123.927 122.820 -0.283 0.000 1.972 123 A HA 0.151 4.472 4.320 0.002 0.000 0.219 123 A C 2.506 179.985 177.584 -0.174 0.000 1.169 123 A CA 1.813 53.682 52.037 -0.279 0.000 0.635 123 A CB -0.845 17.843 19.000 -0.521 0.000 0.810 123 A HN 0.502 nan 8.150 nan 0.000 0.446 124 A N -0.823 121.907 122.820 -0.150 0.000 2.016 124 A HA 0.391 4.712 4.320 0.002 0.000 0.217 124 A C 2.303 179.832 177.584 -0.092 0.000 1.162 124 A CA 1.523 53.499 52.037 -0.101 0.000 0.662 124 A CB -0.537 18.415 19.000 -0.079 0.000 0.812 124 A HN 0.911 nan 8.150 nan 0.000 0.450 125 A N -0.581 122.183 122.820 -0.094 0.000 1.984 125 A HA 0.263 4.584 4.320 0.002 0.000 0.214 125 A C 1.992 179.532 177.584 -0.073 0.000 1.173 125 A CA 0.582 52.569 52.037 -0.084 0.000 0.673 125 A CB -0.416 18.537 19.000 -0.080 0.000 0.830 125 A HN 0.388 nan 8.150 nan 0.000 0.453 126 L N -0.183 120.993 121.223 -0.079 0.000 2.043 126 L HA -0.172 4.169 4.340 0.002 0.000 0.212 126 L C -0.546 176.290 176.870 -0.056 0.000 1.075 126 L CA 1.863 56.661 54.840 -0.070 0.000 0.752 126 L CB -1.275 40.740 42.059 -0.073 0.000 0.891 126 L HN 0.261 nan 8.230 nan 0.000 0.432 127 P HA -0.174 nan 4.420 nan 0.000 0.216 127 P C 1.806 179.086 177.300 -0.034 0.000 1.153 127 P CA 1.160 64.236 63.100 -0.041 0.000 0.848 127 P CB 0.038 31.713 31.700 -0.042 0.000 0.787 128 I N -1.087 119.459 120.570 -0.040 0.000 2.163 128 I HA -0.230 3.941 4.170 0.002 0.000 0.243 128 I C 2.222 178.332 176.117 -0.013 0.000 1.085 128 I CA 1.970 63.252 61.300 -0.030 0.000 1.347 128 I CB -1.305 36.671 38.000 -0.040 0.000 1.044 128 I HN 0.043 nan 8.210 nan 0.000 0.408 129 M N -0.592 118.996 119.600 -0.020 0.000 2.229 129 M HA -0.193 4.288 4.480 0.002 0.000 0.264 129 M C 2.161 178.456 176.300 -0.008 0.000 1.063 129 M CA 1.444 56.738 55.300 -0.010 0.000 1.114 129 M CB -0.574 31.996 32.600 -0.050 0.000 1.387 129 M HN 0.261 nan 8.290 nan 0.000 0.420 130 Q N 0.426 120.213 119.800 -0.021 0.000 2.172 130 Q HA -0.134 4.207 4.340 0.002 0.000 0.200 130 Q C 2.063 178.061 176.000 -0.003 0.000 0.964 130 Q CA 1.143 56.935 55.803 -0.018 0.000 0.855 130 Q CB -0.064 28.660 28.738 -0.025 0.000 0.918 130 Q HN 0.444 nan 8.270 nan 0.000 0.444 131 K N 0.758 121.156 120.400 -0.002 0.000 2.167 131 K HA -0.140 4.181 4.320 0.002 0.000 0.203 131 K C 1.854 178.464 176.600 0.016 0.000 1.052 131 K CA 0.983 57.271 56.287 0.003 0.000 0.956 131 K CB 0.249 32.747 32.500 -0.004 0.000 0.735 131 K HN 0.174 nan 8.250 nan 0.000 0.451 132 Q N -0.952 118.866 119.800 0.030 0.000 2.172 132 Q HA 0.033 4.374 4.340 0.002 0.000 0.200 132 Q C 1.144 177.192 176.000 0.080 0.000 0.964 132 Q CA 1.056 56.893 55.803 0.056 0.000 0.855 132 Q CB 0.250 29.042 28.738 0.089 0.000 0.918 132 Q HN 0.565 nan 8.270 nan 0.000 0.444 133 G N -0.280 108.566 108.800 0.078 0.000 2.175 133 G HA2 -0.229 3.732 3.960 0.002 0.000 0.244 133 G HA3 -0.229 3.732 3.960 0.002 0.000 0.244 133 G C -0.633 174.368 174.900 0.169 0.000 0.982 133 G CA 0.141 45.294 45.100 0.089 0.000 0.641 133 G HN 0.314 nan 8.290 nan 0.000 0.527 134 W N 0.310 121.593 121.300 -0.028 0.000 3.274 134 W HA 0.597 5.259 4.660 0.002 0.000 0.327 134 W C -0.386 176.113 176.519 -0.034 0.000 1.172 134 W CA -0.211 57.115 57.345 -0.031 0.000 1.217 134 W CB 1.458 30.900 29.460 -0.030 0.000 1.376 134 W HN 0.927 nan 8.180 nan 0.000 0.507 135 G N 4.346 112.591 108.800 -0.924 0.000 2.601 135 G HA2 0.625 4.587 3.960 0.002 0.000 0.291 135 G HA3 0.625 4.587 3.960 0.002 0.000 0.291 135 G C -2.084 172.406 174.900 -0.684 0.000 1.456 135 G CA -0.939 43.794 45.100 -0.612 0.000 0.804 135 G HN 0.238 nan 8.290 nan 0.000 0.499 136 R N 0.565 120.858 120.500 -0.345 0.000 2.539 136 R HA 0.370 4.711 4.340 0.002 0.000 0.295 136 R C -1.017 175.203 176.300 -0.134 0.000 1.138 136 R CA -0.582 55.366 56.100 -0.252 0.000 0.936 136 R CB 1.246 31.448 30.300 -0.163 0.000 1.182 136 R HN 0.519 nan 8.270 nan 0.000 0.459 137 I N 4.834 125.327 120.570 -0.129 0.000 2.321 137 I HA 0.430 4.601 4.170 0.002 0.000 0.291 137 I C 0.155 176.234 176.117 -0.063 0.000 0.998 137 I CA -0.532 60.720 61.300 -0.080 0.000 1.227 137 I CB 1.267 39.221 38.000 -0.077 0.000 1.368 137 I HN 0.362 nan 8.210 nan 0.000 0.466 138 I N 6.605 127.153 120.570 -0.037 0.000 2.420 138 I HA 0.270 4.441 4.170 0.002 0.000 0.282 138 I C -0.486 175.625 176.117 -0.010 0.000 1.019 138 I CA -0.365 60.922 61.300 -0.022 0.000 1.130 138 I CB 1.102 39.097 38.000 -0.008 0.000 1.262 138 I HN 0.555 nan 8.210 nan 0.000 0.454 139 N N 6.299 124.988 118.700 -0.017 0.000 2.434 139 N HA 0.380 5.121 4.740 0.002 0.000 0.272 139 N C -0.651 174.849 175.510 -0.017 0.000 1.040 139 N CA -0.702 52.338 53.050 -0.016 0.000 0.956 139 N CB 1.714 40.185 38.487 -0.028 0.000 1.108 139 N HN 0.379 nan 8.380 nan 0.000 0.481 140 I N 3.025 123.592 120.570 -0.006 0.000 2.241 140 I HA 0.174 4.345 4.170 0.002 0.000 0.294 140 I C 0.727 176.825 176.117 -0.031 0.000 1.145 140 I CA 0.044 61.342 61.300 -0.004 0.000 1.261 140 I CB -0.441 37.574 38.000 0.024 0.000 1.475 140 I HN 0.642 nan 8.210 nan 0.000 0.533 141 A N 3.789 126.572 122.820 -0.061 0.000 3.975 141 A HA 0.825 5.146 4.320 0.002 0.000 0.169 141 A C 0.528 178.041 177.584 -0.119 0.000 1.707 141 A CA 0.430 52.398 52.037 -0.115 0.000 1.474 141 A CB 0.224 19.144 19.000 -0.133 0.000 1.327 141 A HN 0.522 nan 8.150 nan 0.000 0.500 142 S N -5.411 110.198 115.700 -0.152 0.000 2.688 142 S HA 0.435 4.906 4.470 0.002 0.000 0.266 142 S C 0.426 174.859 174.600 -0.278 0.000 1.061 142 S CA 0.620 58.725 58.200 -0.158 0.000 0.844 142 S CB 0.222 63.383 63.200 -0.064 0.000 1.103 142 S HN 1.758 nan 8.310 nan 0.000 0.471 143 A N 0.681 123.213 122.820 -0.480 0.000 2.019 143 A HA 0.027 4.348 4.320 0.002 0.000 0.219 143 A C 1.182 178.390 177.584 -0.626 0.000 1.164 143 A CA 1.873 53.462 52.037 -0.746 0.000 0.644 143 A CB -1.140 16.929 19.000 -1.552 0.000 0.805 143 A HN 0.864 nan 8.150 nan 0.000 0.449 144 H N -0.951 117.895 119.070 -0.374 0.000 2.556 144 H HA 0.189 4.746 4.556 0.002 0.000 0.273 144 H C 1.856 177.119 175.328 -0.107 0.000 1.030 144 H CA 0.375 56.339 56.048 -0.139 0.000 1.156 144 H CB 0.090 29.859 29.762 0.013 0.000 1.326 144 H HN 0.486 nan 8.280 nan 0.000 0.609 145 G N -0.634 108.040 108.800 -0.210 0.000 2.719 145 G HA2 0.021 3.983 3.960 0.002 0.000 0.211 145 G HA3 0.021 3.983 3.960 0.002 0.000 0.211 145 G C 1.163 175.599 174.900 -0.774 0.000 1.140 145 G CA -0.035 44.834 45.100 -0.385 0.000 0.790 145 G HN 0.295 nan 8.290 nan 0.000 0.529 146 L N -0.022 120.925 121.223 -0.461 0.000 2.500 146 L HA 0.311 4.652 4.340 0.002 0.000 0.219 146 L C 0.710 177.523 176.870 -0.096 0.000 1.057 146 L CA 0.078 54.718 54.840 -0.334 0.000 0.854 146 L CB 0.472 42.401 42.059 -0.217 0.000 1.078 146 L HN 0.141 nan 8.230 nan 0.000 0.480 147 V N -3.849 116.057 119.914 -0.013 0.000 3.167 147 V HA 0.931 5.052 4.120 0.002 0.000 0.310 147 V C -0.547 175.700 176.094 0.255 0.000 1.207 147 V CA -0.783 61.600 62.300 0.137 0.000 1.059 147 V CB 1.508 33.382 31.823 0.086 0.000 1.079 147 V HN -0.052 nan 8.190 nan 0.000 0.446 148 A N 0.333 123.303 122.820 0.251 0.000 2.284 148 A HA 0.988 5.309 4.320 0.002 0.000 0.317 148 A C -0.071 177.738 177.584 0.375 0.000 1.120 148 A CA -0.559 51.661 52.037 0.305 0.000 0.900 148 A CB 1.607 20.699 19.000 0.153 0.000 1.319 148 A HN 1.292 nan 8.150 nan 0.000 0.494 149 S N -1.394 114.514 115.700 0.348 0.000 2.537 149 S HA 0.430 4.901 4.470 0.002 0.000 0.270 149 S C -0.800 173.902 174.600 0.170 0.000 1.142 149 S CA -0.480 57.910 58.200 0.317 0.000 0.870 149 S CB 1.608 65.128 63.200 0.533 0.000 1.112 149 S HN 0.773 nan 8.310 nan 0.000 0.466 150 V N 4.319 124.314 119.914 0.135 0.000 2.720 150 V HA 0.060 4.181 4.120 0.002 0.000 0.307 150 V C 0.513 176.658 176.094 0.086 0.000 1.071 150 V CA 0.748 63.105 62.300 0.096 0.000 1.199 150 V CB -0.153 31.719 31.823 0.082 0.000 0.900 150 V HN 1.036 nan 8.190 nan 0.000 0.494 151 N N 3.256 122.010 118.700 0.090 0.000 2.776 151 N HA -0.167 4.574 4.740 0.002 0.000 0.250 151 N C 0.252 175.856 175.510 0.155 0.000 1.112 151 N CA 1.182 54.305 53.050 0.122 0.000 0.733 151 N CB -0.783 37.758 38.487 0.090 0.000 1.097 151 N HN 0.830 nan 8.380 nan 0.000 0.558 152 K N -0.376 120.083 120.400 0.099 0.000 2.792 152 K HA 0.178 4.499 4.320 0.002 0.000 0.207 152 K C 1.312 177.921 176.600 0.016 0.000 1.103 152 K CA 0.472 56.806 56.287 0.079 0.000 1.048 152 K CB 0.524 32.992 32.500 -0.052 0.000 0.777 152 K HN 0.260 nan 8.250 nan 0.000 0.468 153 S N 0.596 116.268 115.700 -0.047 0.000 2.393 153 S HA -0.338 4.133 4.470 0.002 0.000 0.234 153 S C 2.166 176.721 174.600 -0.075 0.000 1.064 153 S CA 1.638 59.787 58.200 -0.085 0.000 1.088 153 S CB -0.333 62.786 63.200 -0.135 0.000 0.939 153 S HN 0.386 nan 8.310 nan 0.000 0.448 154 A N 0.635 123.267 122.820 -0.313 0.000 1.855 154 A HA 0.013 4.335 4.320 0.002 0.000 0.215 154 A C 2.111 179.593 177.584 -0.169 0.000 1.191 154 A CA 1.484 53.316 52.037 -0.342 0.000 0.613 154 A CB -1.329 17.447 19.000 -0.373 0.000 0.829 154 A HN 0.650 nan 8.150 nan 0.000 0.442 155 Y N 0.263 120.472 120.300 -0.152 0.000 2.145 155 Y HA -0.184 4.367 4.550 0.001 0.000 0.286 155 Y C 2.462 178.309 175.900 -0.088 0.000 1.145 155 Y CA 1.943 59.976 58.100 -0.112 0.000 1.148 155 Y CB -0.075 38.321 38.460 -0.106 0.000 0.981 155 Y HN 0.091 nan 8.280 nan 0.000 0.507 156 V N -0.020 119.914 119.914 0.035 0.000 2.307 156 V HA -0.330 3.791 4.120 0.002 0.000 0.245 156 V C 2.554 178.626 176.094 -0.036 0.000 1.045 156 V CA 1.788 64.107 62.300 0.031 0.000 1.024 156 V CB -1.369 30.472 31.823 0.030 0.000 0.651 156 V HN 0.555 nan 8.190 nan 0.000 0.449 157 A N -0.187 122.579 122.820 -0.090 0.000 1.930 157 A HA -0.057 4.264 4.320 0.002 0.000 0.217 157 A C 2.387 179.913 177.584 -0.097 0.000 1.175 157 A CA 1.938 53.921 52.037 -0.090 0.000 0.627 157 A CB -0.654 18.346 19.000 0.000 0.000 0.815 157 A HN 0.556 nan 8.150 nan 0.000 0.443 158 A N -0.392 122.322 122.820 -0.176 0.000 1.898 158 A HA -0.085 4.236 4.320 0.002 0.000 0.216 158 A C 2.048 179.535 177.584 -0.162 0.000 1.181 158 A CA 1.648 53.566 52.037 -0.198 0.000 0.620 158 A CB -0.294 18.558 19.000 -0.247 0.000 0.819 158 A HN 0.293 nan 8.150 nan 0.000 0.442 159 K N -0.432 119.847 120.400 -0.200 0.000 2.148 159 K HA -0.120 4.201 4.320 0.002 0.000 0.204 159 K C 1.704 178.256 176.600 -0.081 0.000 1.050 159 K CA 1.588 57.755 56.287 -0.201 0.000 0.942 159 K CB -0.606 31.717 32.500 -0.294 0.000 0.724 159 K HN 0.682 nan 8.250 nan 0.000 0.446 160 H N -0.544 118.447 119.070 -0.131 0.000 2.462 160 H HA 0.007 4.564 4.556 0.001 0.000 0.292 160 H C 1.983 177.263 175.328 -0.081 0.000 1.049 160 H CA 1.429 57.425 56.048 -0.087 0.000 1.334 160 H CB -0.299 29.428 29.762 -0.058 0.000 1.404 160 H HN 0.331 nan 8.280 nan 0.000 0.544 161 G N -0.216 108.601 108.800 0.028 0.000 2.402 161 G HA2 -0.193 3.768 3.960 0.002 0.000 0.216 161 G HA3 -0.193 3.768 3.960 0.002 0.000 0.216 161 G C 1.797 176.672 174.900 -0.041 0.000 1.162 161 G CA 1.008 46.097 45.100 -0.019 0.000 0.777 161 G HN 0.294 nan 8.290 nan 0.000 0.539 162 V N 0.590 120.468 119.914 -0.061 0.000 2.343 162 V HA -0.175 3.946 4.120 0.002 0.000 0.247 162 V C 3.027 179.082 176.094 -0.065 0.000 1.051 162 V CA 1.497 63.759 62.300 -0.063 0.000 1.036 162 V CB -0.376 31.396 31.823 -0.084 0.000 0.654 162 V HN 0.246 nan 8.190 nan 0.000 0.451 163 V N 0.813 120.674 119.914 -0.088 0.000 2.343 163 V HA -0.173 3.948 4.120 0.002 0.000 0.247 163 V C 2.576 178.631 176.094 -0.065 0.000 1.051 163 V CA 2.180 64.421 62.300 -0.097 0.000 1.036 163 V CB -1.326 30.401 31.823 -0.161 0.000 0.654 163 V HN 0.611 nan 8.190 nan 0.000 0.451 164 G N -0.738 108.033 108.800 -0.048 0.000 2.414 164 G HA2 -0.204 3.757 3.960 0.002 0.000 0.215 164 G HA3 -0.204 3.757 3.960 0.002 0.000 0.215 164 G C 1.630 176.512 174.900 -0.030 0.000 1.188 164 G CA 0.784 45.865 45.100 -0.032 0.000 0.783 164 G HN 0.405 nan 8.290 nan 0.000 0.537 165 L N 0.754 121.960 121.223 -0.029 0.000 2.079 165 L HA -0.126 4.215 4.340 0.002 0.000 0.210 165 L C 2.935 179.797 176.870 -0.013 0.000 1.081 165 L CA 1.976 56.807 54.840 -0.014 0.000 0.752 165 L CB -0.536 41.522 42.059 -0.003 0.000 0.896 165 L HN 0.237 nan 8.230 nan 0.000 0.433 166 T N -0.512 114.026 114.554 -0.028 0.000 2.867 166 T HA -0.179 4.172 4.350 0.002 0.000 0.268 166 T C 1.810 176.490 174.700 -0.035 0.000 1.057 166 T CA 1.186 63.266 62.100 -0.033 0.000 1.136 166 T CB -0.003 68.839 68.868 -0.044 0.000 0.874 166 T HN 0.371 nan 8.240 nan 0.000 0.466 167 K N 0.551 120.931 120.400 -0.034 0.000 2.062 167 K HA 0.021 4.342 4.320 0.002 0.000 0.205 167 K C 2.294 178.878 176.600 -0.026 0.000 1.051 167 K CA 0.771 57.039 56.287 -0.031 0.000 0.941 167 K CB -0.298 32.184 32.500 -0.030 0.000 0.719 167 K HN 0.134 nan 8.250 nan 0.000 0.440 168 V N 1.393 121.295 119.914 -0.020 0.000 2.427 168 V HA -0.224 3.897 4.120 0.002 0.000 0.248 168 V C 2.080 178.166 176.094 -0.013 0.000 1.051 168 V CA 1.978 64.270 62.300 -0.013 0.000 1.048 168 V CB -0.544 31.276 31.823 -0.006 0.000 0.666 168 V HN 0.394 nan 8.190 nan 0.000 0.456 169 T N 0.361 114.906 114.554 -0.015 0.000 2.777 169 T HA -0.126 4.225 4.350 0.002 0.000 0.266 169 T C 2.064 176.739 174.700 -0.040 0.000 1.040 169 T CA 1.571 63.656 62.100 -0.024 0.000 1.141 169 T CB -0.368 68.483 68.868 -0.029 0.000 0.868 169 T HN 0.564 nan 8.240 nan 0.000 0.444 170 A N 1.124 123.918 122.820 -0.044 0.000 1.898 170 A HA 0.062 4.383 4.320 0.002 0.000 0.216 170 A C 2.269 179.826 177.584 -0.045 0.000 1.181 170 A CA 1.102 53.106 52.037 -0.054 0.000 0.620 170 A CB -0.751 18.217 19.000 -0.053 0.000 0.819 170 A HN 0.472 nan 8.150 nan 0.000 0.442 171 L N -1.050 120.153 121.223 -0.034 0.000 2.109 171 L HA -0.121 4.220 4.340 0.002 0.000 0.207 171 L C 2.464 179.319 176.870 -0.026 0.000 1.086 171 L CA 1.287 56.110 54.840 -0.028 0.000 0.760 171 L CB -0.455 41.592 42.059 -0.022 0.000 0.910 171 L HN 0.435 nan 8.230 nan 0.000 0.437 172 E N 0.306 120.491 120.200 -0.025 0.000 2.268 172 E HA -0.140 4.211 4.350 0.002 0.000 0.195 172 E C 0.633 177.215 176.600 -0.029 0.000 0.995 172 E CA 0.791 57.178 56.400 -0.021 0.000 0.836 172 E CB 0.118 29.808 29.700 -0.015 0.000 0.763 172 E HN 0.534 nan 8.360 nan 0.000 0.491 173 N N -0.410 118.266 118.700 -0.040 0.000 2.235 173 N HA 0.171 4.912 4.740 0.002 0.000 0.231 173 N C -0.888 174.589 175.510 -0.054 0.000 1.177 173 N CA -0.184 52.836 53.050 -0.050 0.000 0.874 173 N CB 1.403 39.849 38.487 -0.069 0.000 1.097 173 N HN -0.026 nan 8.380 nan 0.000 0.518 174 A N 0.608 123.402 122.820 -0.044 0.000 2.561 174 A HA 0.416 4.738 4.320 0.002 0.000 0.251 174 A C 1.601 179.164 177.584 -0.036 0.000 1.062 174 A CA 0.887 52.899 52.037 -0.042 0.000 0.761 174 A CB -0.706 18.275 19.000 -0.031 0.000 0.986 174 A HN 0.517 nan 8.150 nan 0.000 0.510 175 G N 2.318 111.094 108.800 -0.040 0.000 2.179 175 G HA2 -0.282 3.679 3.960 0.002 0.000 0.260 175 G HA3 -0.282 3.679 3.960 0.002 0.000 0.260 175 G C 0.755 175.640 174.900 -0.025 0.000 0.977 175 G CA 0.760 45.843 45.100 -0.028 0.000 0.641 175 G HN 0.806 nan 8.290 nan 0.000 0.533 176 K N 0.231 120.608 120.400 -0.039 0.000 2.444 176 K HA 0.418 4.739 4.320 0.002 0.000 0.193 176 K C 1.864 178.443 176.600 -0.036 0.000 1.024 176 K CA 0.544 56.812 56.287 -0.031 0.000 1.077 176 K CB 0.220 32.698 32.500 -0.037 0.000 0.833 176 K HN 1.277 nan 8.250 nan 0.000 0.517 177 G N 1.723 110.484 108.800 -0.065 0.000 2.157 177 G HA2 -0.255 3.706 3.960 0.002 0.000 0.248 177 G HA3 -0.255 3.706 3.960 0.002 0.000 0.248 177 G C 0.063 174.776 174.900 -0.312 0.000 0.979 177 G CA -0.248 44.792 45.100 -0.099 0.000 0.650 177 G HN 0.260 nan 8.290 nan 0.000 0.529 178 I N 2.335 122.755 120.570 -0.251 0.000 2.330 178 I HA 0.467 4.638 4.170 0.002 0.000 0.289 178 I C 0.656 176.619 176.117 -0.256 0.000 1.001 178 I CA -0.196 60.919 61.300 -0.308 0.000 1.193 178 I CB 1.737 39.620 38.000 -0.195 0.000 1.345 178 I HN 0.247 nan 8.210 nan 0.000 0.461 179 T N 2.234 116.604 114.554 -0.307 0.000 2.888 179 T HA 0.513 4.865 4.350 0.002 0.000 0.284 179 T C -0.740 173.857 174.700 -0.172 0.000 1.017 179 T CA -0.752 61.218 62.100 -0.217 0.000 1.022 179 T CB 1.841 70.572 68.868 -0.229 0.000 1.013 179 T HN 0.617 nan 8.240 nan 0.000 0.465 180 C N 4.044 123.272 119.300 -0.120 0.000 2.381 180 C HA 0.725 5.186 4.460 0.002 0.000 0.328 180 C C -1.052 173.896 174.990 -0.071 0.000 1.190 180 C CA -0.494 58.470 59.018 -0.091 0.000 1.369 180 C CB -0.462 27.234 27.740 -0.074 0.000 2.029 180 C HN 0.971 nan 8.230 nan 0.000 0.448 181 N N 2.737 121.400 118.700 -0.061 0.000 2.321 181 N HA 0.762 5.503 4.740 0.002 0.000 0.290 181 N C -1.111 174.377 175.510 -0.036 0.000 1.212 181 N CA -0.370 52.654 53.050 -0.044 0.000 0.767 181 N CB 2.222 40.691 38.487 -0.031 0.000 1.494 181 N HN 0.816 nan 8.380 nan 0.000 0.479 182 A N 1.402 124.201 122.820 -0.036 0.000 2.311 182 A HA 0.558 4.879 4.320 0.002 0.000 0.306 182 A C -0.070 177.493 177.584 -0.034 0.000 1.189 182 A CA -0.623 51.389 52.037 -0.041 0.000 0.791 182 A CB 0.162 19.125 19.000 -0.063 0.000 1.172 182 A HN 0.600 nan 8.150 nan 0.000 0.481 183 I N 1.432 121.989 120.570 -0.021 0.000 2.496 183 I HA 0.144 4.315 4.170 0.002 0.000 0.285 183 I C -0.333 175.762 176.117 -0.038 0.000 1.080 183 I CA -0.088 61.206 61.300 -0.011 0.000 1.404 183 I CB 1.043 39.050 38.000 0.013 0.000 1.403 183 I HN 0.547 nan 8.210 nan 0.000 0.539 184 C N 7.963 127.231 119.300 -0.054 0.000 2.621 184 C HA 0.318 4.779 4.460 0.002 0.000 0.272 184 C C -1.875 173.057 174.990 -0.097 0.000 1.119 184 C CA -1.496 57.462 59.018 -0.099 0.000 1.593 184 C CB -0.318 27.335 27.740 -0.146 0.000 1.749 184 C HN 0.538 nan 8.230 nan 0.000 0.420 185 P HA 0.283 nan 4.420 nan 0.000 0.272 185 P C 0.283 177.543 177.300 -0.068 0.000 1.230 185 P CA 0.744 63.838 63.100 -0.010 0.000 0.788 185 P CB 1.355 33.085 31.700 0.050 0.000 0.949 186 G N 0.186 109.015 108.800 0.048 0.000 2.890 186 G HA2 0.309 4.270 3.960 0.002 0.000 0.189 186 G HA3 0.309 4.270 3.960 0.002 0.000 0.189 186 G C -1.175 173.935 174.900 0.350 0.000 1.342 186 G CA -0.935 44.243 45.100 0.130 0.000 1.026 186 G HN 0.417 nan 8.290 nan 0.000 0.579 187 W N -0.148 121.429 121.300 0.462 0.000 2.295 187 W HA 0.391 5.052 4.660 0.001 0.000 0.335 187 W C -0.176 176.616 176.519 0.455 0.000 1.351 187 W CA 0.054 57.647 57.345 0.413 0.000 1.273 187 W CB 0.500 30.103 29.460 0.238 0.000 1.214 187 W HN 0.055 nan 8.180 nan 0.000 0.563 188 V N 4.862 125.206 119.914 0.716 0.000 2.531 188 V HA 0.264 4.385 4.120 0.002 0.000 0.301 188 V C 0.148 176.418 176.094 0.294 0.000 1.034 188 V CA -1.621 60.963 62.300 0.473 0.000 0.865 188 V CB 1.621 33.602 31.823 0.263 0.000 0.995 188 V HN 0.407 nan 8.190 nan 0.000 0.424 189 R N 2.499 122.911 120.500 -0.147 0.000 2.808 189 R HA 0.132 4.473 4.340 0.002 0.000 0.248 189 R C 0.453 176.622 176.300 -0.219 0.000 1.539 189 R CA 0.245 55.957 56.100 -0.647 0.000 1.071 189 R CB -0.284 29.420 30.300 -0.994 0.000 1.172 189 R HN 0.868 nan 8.270 nan 0.000 0.579 190 T N 2.431 116.949 114.554 -0.060 0.000 2.816 190 T HA 0.236 4.587 4.350 0.002 0.000 0.282 190 T C -1.625 173.060 174.700 -0.024 0.000 0.993 190 T CA -2.172 59.926 62.100 -0.004 0.000 0.994 190 T CB 1.204 70.107 68.868 0.059 0.000 1.025 190 T HN 0.281 nan 8.240 nan 0.000 0.529 191 P HA 0.048 nan 4.420 nan 0.000 0.218 191 P C 1.549 178.850 177.300 0.003 0.000 1.149 191 P CA 0.539 63.633 63.100 -0.011 0.000 0.817 191 P CB 0.047 31.747 31.700 -0.002 0.000 0.785 192 L N -1.042 120.193 121.223 0.021 0.000 2.217 192 L HA -0.082 4.259 4.340 0.002 0.000 0.211 192 L C 1.878 178.781 176.870 0.054 0.000 1.107 192 L CA 1.102 55.962 54.840 0.033 0.000 0.783 192 L CB -0.303 41.778 42.059 0.037 0.000 0.919 192 L HN -0.178 nan 8.230 nan 0.000 0.442 193 V N -0.335 119.620 119.914 0.068 0.000 2.719 193 V HA -0.146 3.975 4.120 0.002 0.000 0.252 193 V C 2.455 178.567 176.094 0.031 0.000 1.065 193 V CA 1.175 63.538 62.300 0.105 0.000 1.086 193 V CB -0.368 31.551 31.823 0.161 0.000 0.700 193 V HN 0.420 nan 8.190 nan 0.000 0.467 194 E N 0.616 120.805 120.200 -0.018 0.000 2.051 194 E HA -0.228 4.123 4.350 0.002 0.000 0.192 194 E C 2.269 178.866 176.600 -0.005 0.000 0.991 194 E CA 1.295 57.675 56.400 -0.034 0.000 0.799 194 E CB -0.175 29.499 29.700 -0.043 0.000 0.748 194 E HN 0.582 nan 8.360 nan 0.000 0.449 195 K N 0.599 121.003 120.400 0.006 0.000 2.103 195 K HA -0.186 4.135 4.320 0.002 0.000 0.207 195 K C 2.288 178.899 176.600 0.019 0.000 1.048 195 K CA 1.162 57.456 56.287 0.011 0.000 0.930 195 K CB -0.162 32.346 32.500 0.013 0.000 0.716 195 K HN 0.125 nan 8.250 nan 0.000 0.444 196 Q N 0.898 120.719 119.800 0.036 0.000 2.170 196 Q HA -0.131 4.210 4.340 0.002 0.000 0.203 196 Q C 1.956 177.974 176.000 0.029 0.000 0.976 196 Q CA 1.120 56.950 55.803 0.047 0.000 0.858 196 Q CB 0.079 28.871 28.738 0.090 0.000 0.907 196 Q HN 0.350 nan 8.270 nan 0.000 0.433 197 I N 0.085 120.669 120.570 0.023 0.000 2.277 197 I HA -0.190 3.981 4.170 0.002 0.000 0.243 197 I C 2.376 178.496 176.117 0.005 0.000 1.094 197 I CA 0.735 62.043 61.300 0.012 0.000 1.393 197 I CB -0.422 37.589 38.000 0.019 0.000 1.078 197 I HN 0.216 nan 8.210 nan 0.000 0.417 198 E N 1.396 121.598 120.200 0.004 0.000 2.049 198 E HA -0.271 4.081 4.350 0.002 0.000 0.198 198 E C 2.319 178.921 176.600 0.002 0.000 1.007 198 E CA 1.834 58.235 56.400 0.001 0.000 0.809 198 E CB -0.096 29.604 29.700 0.000 0.000 0.749 198 E HN 0.484 nan 8.360 nan 0.000 0.450 199 A N 1.306 124.129 122.820 0.006 0.000 1.902 199 A HA -0.172 4.149 4.320 0.002 0.000 0.217 199 A C 2.236 179.822 177.584 0.003 0.000 1.181 199 A CA 1.390 53.430 52.037 0.006 0.000 0.623 199 A CB -0.593 18.413 19.000 0.010 0.000 0.818 199 A HN 0.392 nan 8.150 nan 0.000 0.443 200 I N -1.081 119.490 120.570 0.002 0.000 2.761 200 I HA -0.109 4.062 4.170 0.002 0.000 0.261 200 I C 2.408 178.520 176.117 -0.008 0.000 1.198 200 I CA 1.431 62.729 61.300 -0.004 0.000 1.482 200 I CB -0.026 37.968 38.000 -0.010 0.000 1.100 200 I HN 0.340 nan 8.210 nan 0.000 0.445 201 S N 0.919 116.615 115.700 -0.007 0.000 2.368 201 S HA -0.265 4.206 4.470 0.002 0.000 0.224 201 S C 2.048 176.645 174.600 -0.006 0.000 1.029 201 S CA 1.765 59.961 58.200 -0.007 0.000 0.988 201 S CB -0.305 62.892 63.200 -0.005 0.000 0.838 201 S HN 0.771 nan 8.310 nan 0.000 0.462 202 Q N -0.169 119.629 119.800 -0.004 0.000 2.137 202 Q HA -0.029 4.312 4.340 0.002 0.000 0.198 202 Q C 2.215 178.213 176.000 -0.004 0.000 0.960 202 Q CA 0.895 56.697 55.803 -0.003 0.000 0.847 202 Q CB -0.545 28.192 28.738 -0.002 0.000 0.915 202 Q HN 0.575 nan 8.270 nan 0.000 0.448 203 Q N 1.168 120.966 119.800 -0.003 0.000 2.050 203 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 203 Q C 1.568 177.565 176.000 -0.005 0.000 0.980 203 Q CA 1.623 57.425 55.803 -0.003 0.000 0.840 203 Q CB 0.110 28.847 28.738 -0.002 0.000 0.898 203 Q HN 0.365 nan 8.270 nan 0.000 0.424 204 K N -0.736 119.659 120.400 -0.008 0.000 2.404 204 K HA 0.124 4.445 4.320 0.002 0.000 0.194 204 K C 0.320 176.915 176.600 -0.009 0.000 1.023 204 K CA 0.383 56.664 56.287 -0.010 0.000 1.094 204 K CB 0.716 33.207 32.500 -0.014 0.000 0.841 204 K HN 0.283 nan 8.250 nan 0.000 0.523 205 G N 2.771 111.567 108.800 -0.008 0.000 2.374 205 G HA2 -0.215 3.747 3.960 0.002 0.000 0.289 205 G HA3 -0.215 3.747 3.960 0.002 0.000 0.289 205 G C -0.252 174.643 174.900 -0.009 0.000 1.004 205 G CA 0.581 45.676 45.100 -0.007 0.000 1.292 205 G HN 0.349 nan 8.290 nan 0.000 0.502 206 I N -3.121 117.443 120.570 -0.010 0.000 3.181 206 I HA 0.785 4.956 4.170 0.002 0.000 0.311 206 I C -0.291 175.820 176.117 -0.010 0.000 1.287 206 I CA -1.811 59.482 61.300 -0.011 0.000 0.958 206 I CB 1.355 39.346 38.000 -0.016 0.000 1.294 206 I HN 0.255 nan 8.210 nan 0.000 0.467 207 D N 1.643 122.038 120.400 -0.009 0.000 2.344 207 D HA 0.230 4.871 4.640 0.002 0.000 0.244 207 D C 1.119 177.415 176.300 -0.006 0.000 1.134 207 D CA -0.344 53.652 54.000 -0.007 0.000 0.930 207 D CB 0.975 41.771 40.800 -0.006 0.000 1.175 207 D HN 0.806 nan 8.370 nan 0.000 0.437 208 I N 0.465 121.033 120.570 -0.003 0.000 2.087 208 I HA -0.302 3.870 4.170 0.002 0.000 0.240 208 I C 1.618 177.739 176.117 0.007 0.000 1.054 208 I CA 1.839 63.140 61.300 0.001 0.000 1.311 208 I CB -0.497 37.504 38.000 0.001 0.000 1.024 208 I HN 0.442 nan 8.210 nan 0.000 0.402 209 E N 0.907 121.112 120.200 0.009 0.000 2.204 209 E HA -0.110 4.241 4.350 0.002 0.000 0.195 209 E C 2.247 178.846 176.600 -0.001 0.000 0.990 209 E CA 1.270 57.679 56.400 0.016 0.000 0.821 209 E CB -0.625 29.084 29.700 0.015 0.000 0.750 209 E HN 0.710 nan 8.360 nan 0.000 0.477 210 A N 0.944 123.757 122.820 -0.011 0.000 2.014 210 A HA 0.063 4.385 4.320 0.002 0.000 0.218 210 A C 2.312 179.874 177.584 -0.037 0.000 1.163 210 A CA 1.452 53.474 52.037 -0.025 0.000 0.652 210 A CB -0.230 18.757 19.000 -0.022 0.000 0.808 210 A HN 0.236 nan 8.150 nan 0.000 0.449 211 A N -0.232 122.572 122.820 -0.027 0.000 1.970 211 A HA 0.325 4.647 4.320 0.002 0.000 0.216 211 A C 2.404 179.956 177.584 -0.054 0.000 1.170 211 A CA 1.502 53.517 52.037 -0.036 0.000 0.645 211 A CB -0.746 18.242 19.000 -0.020 0.000 0.816 211 A HN 0.866 nan 8.150 nan 0.000 0.447 212 A N 0.150 122.957 122.820 -0.021 0.000 1.877 212 A HA -0.157 4.164 4.320 0.002 0.000 0.216 212 A C 2.232 179.710 177.584 -0.177 0.000 1.186 212 A CA 1.555 53.589 52.037 -0.006 0.000 0.620 212 A CB -0.472 18.625 19.000 0.163 0.000 0.822 212 A HN 0.513 nan 8.150 nan 0.000 0.443 213 R N -0.847 119.570 120.500 -0.139 0.000 2.083 213 R HA -0.185 4.156 4.340 0.002 0.000 0.237 213 R C 2.292 178.473 176.300 -0.198 0.000 1.137 213 R CA 1.728 57.722 56.100 -0.177 0.000 0.951 213 R CB -0.275 29.960 30.300 -0.108 0.000 0.851 213 R HN 0.689 nan 8.270 nan 0.000 0.434 214 E N 0.614 120.724 120.200 -0.149 0.000 2.118 214 E HA -0.202 4.149 4.350 0.002 0.000 0.195 214 E C 1.728 178.217 176.600 -0.184 0.000 0.992 214 E CA 0.962 57.281 56.400 -0.134 0.000 0.804 214 E CB -0.096 29.550 29.700 -0.089 0.000 0.741 214 E HN 0.139 nan 8.360 nan 0.000 0.458 215 L N -0.048 121.024 121.223 -0.252 0.000 2.072 215 L HA -0.007 4.334 4.340 0.002 0.000 0.205 215 L C 1.888 178.404 176.870 -0.590 0.000 1.079 215 L CA 1.542 56.163 54.840 -0.364 0.000 0.752 215 L CB -0.217 41.599 42.059 -0.404 0.000 0.906 215 L HN 0.246 nan 8.230 nan 0.000 0.436 216 L N -0.878 119.918 121.223 -0.712 0.000 2.395 216 L HA 0.035 4.377 4.340 0.002 0.000 0.218 216 L C 2.607 179.243 176.870 -0.390 0.000 1.130 216 L CA 0.569 54.935 54.840 -0.789 0.000 0.826 216 L CB -0.974 40.580 42.059 -0.842 0.000 0.941 216 L HN 0.296 nan 8.230 nan 0.000 0.451 217 A N 0.701 123.350 122.820 -0.285 0.000 1.927 217 A HA -0.313 4.008 4.320 0.002 0.000 0.220 217 A C 2.322 179.811 177.584 -0.159 0.000 1.185 217 A CA 2.335 54.260 52.037 -0.187 0.000 0.639 217 A CB -0.538 18.377 19.000 -0.142 0.000 0.820 217 A HN 0.531 nan 8.150 nan 0.000 0.451 218 E N -1.172 118.943 120.200 -0.142 0.000 2.208 218 E HA -0.170 4.181 4.350 0.002 0.000 0.193 218 E C 1.455 177.920 176.600 -0.225 0.000 0.988 218 E CA 1.155 57.478 56.400 -0.127 0.000 0.828 218 E CB 0.061 29.722 29.700 -0.065 0.000 0.763 218 E HN 0.460 nan 8.360 nan 0.000 0.478 219 K N -0.357 119.843 120.400 -0.334 0.000 2.387 219 K HA 0.104 4.425 4.320 0.002 0.000 0.197 219 K C 0.403 176.603 176.600 -0.666 0.000 1.127 219 K CA 0.142 55.956 56.287 -0.789 0.000 0.950 219 K CB 0.656 32.277 32.500 -1.465 0.000 1.017 219 K HN 0.002 nan 8.250 nan 0.000 0.519 220 Q N 2.572 122.190 119.800 -0.303 0.000 2.571 220 Q HA 0.161 4.502 4.340 0.002 0.000 0.243 220 Q C -1.966 173.973 176.000 -0.101 0.000 1.055 220 Q CA -2.013 53.733 55.803 -0.094 0.000 0.815 220 Q CB 1.395 30.155 28.738 0.038 0.000 1.151 220 Q HN -0.137 nan 8.270 nan 0.000 0.519 221 P HA -0.242 nan 4.420 nan 0.000 0.219 221 P C 0.848 178.116 177.300 -0.053 0.000 1.144 221 P CA 1.416 64.480 63.100 -0.060 0.000 0.806 221 P CB 0.277 31.959 31.700 -0.031 0.000 0.771 222 S N -0.347 115.330 115.700 -0.038 0.000 2.522 222 S HA -0.033 4.438 4.470 0.002 0.000 0.227 222 S C 1.325 175.882 174.600 -0.073 0.000 0.986 222 S CA 0.116 58.295 58.200 -0.035 0.000 0.929 222 S CB -1.335 61.862 63.200 -0.005 0.000 0.769 222 S HN 0.118 nan 8.310 nan 0.000 0.529 223 L N 0.003 121.149 121.223 -0.127 0.000 3.737 223 L HA -0.238 4.103 4.340 0.002 0.000 0.418 223 L C -0.475 176.277 176.870 -0.196 0.000 1.216 223 L CA 0.573 55.297 54.840 -0.194 0.000 0.915 223 L CB -2.255 39.718 42.059 -0.143 0.000 1.834 223 L HN 0.591 nan 8.230 nan 0.000 0.943 224 Q N -0.896 118.795 119.800 -0.181 0.000 2.315 224 Q HA 0.565 4.906 4.340 0.002 0.000 0.273 224 Q C -0.707 175.248 176.000 -0.076 0.000 1.053 224 Q CA -0.791 54.955 55.803 -0.095 0.000 0.817 224 Q CB 2.015 30.757 28.738 0.006 0.000 1.326 224 Q HN 0.030 nan 8.270 nan 0.000 0.423 225 F N 0.561 120.541 119.950 0.050 0.000 2.410 225 F HA 0.206 4.734 4.527 0.002 0.000 0.334 225 F C 0.482 176.348 175.800 0.109 0.000 1.134 225 F CA -0.584 57.481 58.000 0.109 0.000 1.227 225 F CB 0.688 39.746 39.000 0.098 0.000 1.194 225 F HN 0.178 nan 8.300 nan 0.000 0.571 226 V N 1.766 121.889 119.914 0.348 0.000 2.488 226 V HA 0.203 4.324 4.120 0.002 0.000 0.277 226 V C 0.371 176.589 176.094 0.207 0.000 1.046 226 V CA -0.810 61.624 62.300 0.223 0.000 0.986 226 V CB 0.739 32.680 31.823 0.196 0.000 0.989 226 V HN 0.890 nan 8.190 nan 0.000 0.475 227 T N 3.141 117.782 114.554 0.146 0.000 2.849 227 T HA 0.318 4.669 4.350 0.002 0.000 0.284 227 T C -1.869 172.886 174.700 0.091 0.000 1.004 227 T CA -1.698 60.468 62.100 0.109 0.000 1.021 227 T CB 1.544 70.462 68.868 0.083 0.000 1.013 227 T HN 0.405 nan 8.240 nan 0.000 0.527 228 P HA 0.036 nan 4.420 nan 0.000 0.218 228 P C 1.462 178.797 177.300 0.058 0.000 1.152 228 P CA 0.598 63.737 63.100 0.066 0.000 0.826 228 P CB 0.105 31.839 31.700 0.057 0.000 0.790 229 E N -0.089 120.143 120.200 0.055 0.000 2.160 229 E HA -0.255 4.096 4.350 0.002 0.000 0.195 229 E C 1.940 178.568 176.600 0.047 0.000 0.991 229 E CA 1.102 57.531 56.400 0.048 0.000 0.810 229 E CB -0.149 29.580 29.700 0.048 0.000 0.742 229 E HN 0.294 nan 8.360 nan 0.000 0.466 230 Q N -0.147 119.685 119.800 0.054 0.000 2.119 230 Q HA -0.111 4.230 4.340 0.002 0.000 0.201 230 Q C 2.299 178.330 176.000 0.052 0.000 0.972 230 Q CA 1.065 56.899 55.803 0.051 0.000 0.847 230 Q CB 0.060 28.833 28.738 0.059 0.000 0.903 230 Q HN 0.353 nan 8.270 nan 0.000 0.433 231 L N -0.635 120.623 121.223 0.058 0.000 2.156 231 L HA -0.039 4.302 4.340 0.002 0.000 0.208 231 L C 2.303 179.206 176.870 0.054 0.000 1.095 231 L CA 0.856 55.731 54.840 0.057 0.000 0.770 231 L CB -0.570 41.526 42.059 0.062 0.000 0.914 231 L HN 0.312 nan 8.230 nan 0.000 0.439 232 G N -0.055 108.774 108.800 0.048 0.000 2.402 232 G HA2 -0.162 3.799 3.960 0.002 0.000 0.216 232 G HA3 -0.162 3.799 3.960 0.002 0.000 0.216 232 G C 1.608 176.535 174.900 0.045 0.000 1.162 232 G CA 0.686 45.809 45.100 0.038 0.000 0.777 232 G HN 0.450 nan 8.290 nan 0.000 0.539 233 G N 1.261 110.089 108.800 0.047 0.000 2.446 233 G HA2 -0.009 3.952 3.960 0.002 0.000 0.217 233 G HA3 -0.009 3.952 3.960 0.002 0.000 0.217 233 G C 2.074 177.031 174.900 0.095 0.000 1.168 233 G CA 1.632 46.767 45.100 0.058 0.000 0.771 233 G HN 0.644 nan 8.290 nan 0.000 0.551 234 A N 1.061 123.933 122.820 0.087 0.000 1.940 234 A HA 0.237 4.559 4.320 0.002 0.000 0.219 234 A C 2.805 180.490 177.584 0.168 0.000 1.176 234 A CA 2.306 54.419 52.037 0.127 0.000 0.631 234 A CB -0.726 18.324 19.000 0.082 0.000 0.814 234 A HN 0.813 nan 8.150 nan 0.000 0.446 235 A N -0.483 122.400 122.820 0.104 0.000 1.877 235 A HA 0.012 4.333 4.320 0.002 0.000 0.216 235 A C 2.234 179.866 177.584 0.080 0.000 1.186 235 A CA 1.752 53.836 52.037 0.078 0.000 0.620 235 A CB -1.031 18.000 19.000 0.051 0.000 0.822 235 A HN 0.385 nan 8.150 nan 0.000 0.443 236 V N -0.818 119.148 119.914 0.087 0.000 2.231 236 V HA -0.306 3.815 4.120 0.002 0.000 0.248 236 V C 2.314 178.471 176.094 0.105 0.000 1.054 236 V CA 2.414 64.763 62.300 0.080 0.000 1.015 236 V CB -1.139 30.728 31.823 0.073 0.000 0.638 236 V HN 0.652 nan 8.190 nan 0.000 0.444 237 F N 0.507 120.469 119.950 0.021 0.000 2.115 237 F HA -0.253 4.274 4.527 0.002 0.000 0.300 237 F C 2.054 177.871 175.800 0.028 0.000 1.092 237 F CA 1.870 59.885 58.000 0.025 0.000 1.245 237 F CB -0.425 38.586 39.000 0.018 0.000 0.995 237 F HN 0.047 nan 8.300 nan 0.000 0.481 238 L N -0.601 120.558 121.223 -0.106 0.000 2.131 238 L HA -0.194 4.148 4.340 0.002 0.000 0.210 238 L C 2.251 179.009 176.870 -0.187 0.000 1.092 238 L CA 1.356 56.067 54.840 -0.214 0.000 0.759 238 L CB -0.770 41.274 42.059 -0.025 0.000 0.903 238 L HN 0.076 nan 8.230 nan 0.000 0.435 239 S N -0.705 114.950 115.700 -0.075 0.000 2.603 239 S HA -0.000 4.471 4.470 0.002 0.000 0.220 239 S C 1.026 175.676 174.600 0.082 0.000 0.967 239 S CA 0.215 58.428 58.200 0.023 0.000 0.920 239 S CB -0.145 63.099 63.200 0.073 0.000 0.773 239 S HN 0.551 nan 8.310 nan 0.000 0.529 240 S N 1.172 116.840 115.700 -0.054 0.000 2.655 240 S HA 0.626 5.097 4.470 0.002 0.000 0.265 240 S C 1.267 175.880 174.600 0.022 0.000 1.240 240 S CA -0.235 57.952 58.200 -0.023 0.000 0.986 240 S CB 1.117 64.257 63.200 -0.100 0.000 0.985 240 S HN 0.180 nan 8.310 nan 0.000 0.562 241 A N 0.594 123.444 122.820 0.049 0.000 2.067 241 A HA 0.369 4.690 4.320 0.002 0.000 0.217 241 A C 2.181 179.768 177.584 0.004 0.000 1.156 241 A CA 1.035 53.119 52.037 0.078 0.000 0.683 241 A CB -1.401 17.630 19.000 0.052 0.000 0.808 241 A HN 1.327 nan 8.150 nan 0.000 0.455 242 A N -0.719 122.072 122.820 -0.049 0.000 2.216 242 A HA 0.351 4.672 4.320 0.002 0.000 0.214 242 A C 1.756 179.256 177.584 -0.139 0.000 1.160 242 A CA 1.372 53.380 52.037 -0.048 0.000 0.725 242 A CB -0.420 18.598 19.000 0.030 0.000 0.784 242 A HN 1.038 nan 8.150 nan 0.000 0.472 243 A N -0.978 121.694 122.820 -0.248 0.000 2.564 243 A HA 0.308 4.629 4.320 0.002 0.000 0.279 243 A C 0.879 178.370 177.584 -0.155 0.000 1.232 243 A CA 0.311 52.183 52.037 -0.276 0.000 0.950 243 A CB -0.021 18.671 19.000 -0.514 0.000 1.138 243 A HN 0.246 nan 8.150 nan 0.000 0.526 244 D N 0.318 120.669 120.400 -0.082 0.000 2.182 244 D HA -0.123 4.518 4.640 0.002 0.000 0.201 244 D C 0.857 177.114 176.300 -0.070 0.000 0.986 244 D CA 1.214 55.178 54.000 -0.060 0.000 0.847 244 D CB 0.186 40.997 40.800 0.018 0.000 0.942 244 D HN 0.331 nan 8.370 nan 0.000 0.467 245 Q N -0.544 119.226 119.800 -0.050 0.000 2.225 245 Q HA 0.221 4.562 4.340 0.002 0.000 0.259 245 Q C -0.020 175.957 176.000 -0.038 0.000 0.872 245 Q CA -0.131 55.648 55.803 -0.039 0.000 1.042 245 Q CB 0.369 29.098 28.738 -0.016 0.000 1.142 245 Q HN 0.315 nan 8.270 nan 0.000 0.463 246 M N 0.500 120.064 119.600 -0.061 0.000 2.060 246 M HA 0.383 4.864 4.480 0.002 0.000 0.342 246 M C -1.229 175.032 176.300 -0.065 0.000 1.031 246 M CA 0.041 55.315 55.300 -0.044 0.000 0.981 246 M CB 1.155 33.733 32.600 -0.037 0.000 1.376 246 M HN -0.122 nan 8.290 nan 0.000 0.397 247 T N 2.559 117.082 114.554 -0.053 0.000 2.933 247 T HA 0.641 4.992 4.350 0.002 0.000 0.305 247 T C 0.248 174.919 174.700 -0.048 0.000 1.092 247 T CA 0.542 62.603 62.100 -0.064 0.000 1.008 247 T CB 1.482 70.302 68.868 -0.079 0.000 1.102 247 T HN 1.027 nan 8.240 nan 0.000 0.469 248 G N 2.323 111.093 108.800 -0.050 0.000 2.225 248 G HA2 -0.150 3.811 3.960 0.002 0.000 0.264 248 G HA3 -0.150 3.811 3.960 0.002 0.000 0.264 248 G C 0.178 175.057 174.900 -0.036 0.000 1.060 248 G CA 0.781 45.856 45.100 -0.042 0.000 0.833 248 G HN 1.011 nan 8.290 nan 0.000 0.498 249 T N -1.384 113.150 114.554 -0.033 0.000 2.626 249 T HA 0.844 5.195 4.350 0.002 0.000 0.279 249 T C 0.087 174.768 174.700 -0.030 0.000 0.983 249 T CA 0.862 62.945 62.100 -0.028 0.000 1.059 249 T CB 1.633 70.492 68.868 -0.014 0.000 1.396 249 T HN 1.201 nan 8.240 nan 0.000 0.519 250 T N 0.581 115.118 114.554 -0.028 0.000 2.863 250 T HA 0.705 5.056 4.350 0.002 0.000 0.285 250 T C -0.967 173.725 174.700 -0.013 0.000 1.009 250 T CA -0.782 61.298 62.100 -0.034 0.000 0.989 250 T CB 1.097 69.927 68.868 -0.063 0.000 1.004 250 T HN 0.527 nan 8.240 nan 0.000 0.455 251 L N 2.436 123.656 121.223 -0.005 0.000 2.294 251 L HA 0.536 4.877 4.340 0.002 0.000 0.283 251 L C -0.397 176.466 176.870 -0.012 0.000 1.015 251 L CA -0.537 54.311 54.840 0.013 0.000 0.831 251 L CB 1.522 43.611 42.059 0.049 0.000 1.217 251 L HN 0.811 nan 8.230 nan 0.000 0.420 252 S N 6.245 121.935 115.700 -0.018 0.000 2.474 252 S HA 0.470 4.942 4.470 0.002 0.000 0.320 252 S C -0.161 174.437 174.600 -0.004 0.000 1.067 252 S CA -0.478 57.706 58.200 -0.028 0.000 1.127 252 S CB 0.438 63.616 63.200 -0.037 0.000 0.971 252 S HN 0.445 nan 8.310 nan 0.000 0.472 253 L N 4.528 125.755 121.223 0.007 0.000 2.360 253 L HA 0.411 4.752 4.340 0.002 0.000 0.265 253 L C -0.091 176.819 176.870 0.066 0.000 1.066 253 L CA -0.400 54.461 54.840 0.036 0.000 0.929 253 L CB 0.057 42.142 42.059 0.043 0.000 1.306 253 L HN 0.568 nan 8.230 nan 0.000 0.434 254 D N -0.056 120.397 120.400 0.087 0.000 2.673 254 D HA 0.119 4.760 4.640 0.002 0.000 0.278 254 D C 1.127 177.561 176.300 0.224 0.000 1.393 254 D CA -0.073 54.029 54.000 0.171 0.000 0.805 254 D CB 0.669 41.546 40.800 0.129 0.000 1.110 254 D HN 0.453 nan 8.370 nan 0.000 0.476 255 G N 0.147 109.033 108.800 0.144 0.000 2.244 255 G HA2 -0.096 3.865 3.960 0.002 0.000 0.274 255 G HA3 -0.096 3.865 3.960 0.002 0.000 0.274 255 G C 1.247 176.209 174.900 0.102 0.000 1.002 255 G CA 0.809 45.974 45.100 0.109 0.000 0.740 255 G HN 1.548 nan 8.290 nan 0.000 0.516 256 G N -2.442 106.433 108.800 0.125 0.000 2.184 256 G HA2 -0.291 3.670 3.960 0.002 0.000 0.206 256 G HA3 -0.291 3.670 3.960 0.002 0.000 0.206 256 G C 1.243 176.249 174.900 0.176 0.000 0.995 256 G CA 0.832 45.998 45.100 0.110 0.000 0.651 256 G HN 0.985 nan 8.290 nan 0.000 0.511 257 W N 2.399 123.703 121.300 0.006 0.000 2.280 257 W HA -0.266 4.394 4.660 0.001 0.000 0.332 257 W C 2.374 178.885 176.519 -0.014 0.000 1.300 257 W CA 3.723 61.068 57.345 -0.000 0.000 1.274 257 W CB -1.153 28.297 29.460 -0.017 0.000 1.141 257 W HN 0.672 nan 8.180 nan 0.000 0.474 258 T N -1.876 112.853 114.554 0.291 0.000 3.129 258 T HA 0.353 4.704 4.350 0.002 0.000 0.251 258 T C 1.686 176.445 174.700 0.098 0.000 1.117 258 T CA 0.774 62.965 62.100 0.150 0.000 1.034 258 T CB -0.225 68.657 68.868 0.024 0.000 0.968 258 T HN 0.107 nan 8.240 nan 0.000 0.526 259 A N 2.078 124.956 122.820 0.096 0.000 2.067 259 A HA 0.231 4.552 4.320 0.002 0.000 0.217 259 A C 1.536 179.153 177.584 0.054 0.000 1.156 259 A CA 0.013 52.086 52.037 0.060 0.000 0.683 259 A CB -0.231 18.799 19.000 0.050 0.000 0.808 259 A HN 0.771 nan 8.150 nan 0.000 0.455 260 R N 0.000 120.541 120.500 0.069 0.000 2.786 260 R HA 0.000 4.341 4.340 0.002 0.000 0.208 260 R CA 0.000 56.130 56.100 0.051 0.000 0.921 260 R CB 0.000 30.319 30.300 0.032 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535